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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'manual editing of Jana2000 Version : 22/12/2005 cif-file' _journal_date_recd_electronic 2009-06-29 _journal_date_accepted 2009-07-27 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2009 _journal_volume 65 _journal_issue 5 _journal_page_first 593 _journal_page_last 599 _journal_paper_doi https://doi.org/10.1107/S0108768109029760 _journal_paper_category FA _journal_coeditor_code SN5087 _publ_contact_author_name 'Ruck, Michael' _publ_contact_author_address ;Fachrichtung Chemie und Lebensmittelchemie Technische Universitat Dresden Helmholtzstr. 10 D-01069 Dresden Germany ; _publ_contact_author_email 'Michael.Ruck@chemie.tu-dresden.de' _publ_contact_author_fax '49(351)463-37287' _publ_contact_author_phone '49(351)463-33244' _publ_section_title ;Superspace description of the modulated structure of the metal-salt-hybride Bi~7-\d~Ni~2~Br~5-2\d~ (\d=1/9) ; loop_ _publ_author_name _publ_author_address 'Ruck, Michael' ;Fachrichtung Chemie und Lebensmittelchemie Technische Universitat Dresden Helmholtzstr. 10 D-01069 Dresden Germany ; 'Wahl, Bernhard' ; Fachrichtung Chemie und Lebensmittelchemie Technische Universitat Dresden Helmholtzstr. 10 D-01069 Dresden Germany ; data_Bi7Ni2Br5average _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Bi6.889 Br4.778 Ni2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 1938.8 _chemical_melting_point ? _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'P m n m' _space_group_name_Hall '-P -2yca;-2zc' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2+x,-y,1/2+z 3 x,y,1/2-z 4 1/2+x,-y,-z 5 -x,-y,-z 6 1/2-x,y,1/2-z 7 -x,-y,1/2+z 8 1/2-x,y,z _cell_length_a 4.0660(4) _cell_length_b 23.305(3) _cell_length_c 17.130(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1623.2(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 14269 _cell_measurement_theta_min 1.75 _cell_measurement_theta_max 24.51 _cell_measurement_temperature 293.0(10) _exptl_crystal_type_of_structure cryst _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.02 _exptl_crystal_density_diffrn 7.941 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3183 _exptl_absorpt_coefficient_mu 88.427 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ;Microscopic crystal description optimized with XShape 1.06 (Stoe, 1999) ; _exptl_absorpt_correction_T_min 0.02 _exptl_absorpt_correction_T_max 0.204 _exptl_special_details ? _diffrn_ambient_temperature 293.0(10) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'imaging plate diffractometer STOE IPDS II' _diffrn_measurement_method 'incremental rotation' _diffrn_reflns_number 17051 _diffrn_reflns_av_R_equivalents 0.1141 _diffrn_reflns_av_unetI/netI 0.0117 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 24.61 _diffrn_reflns_theta_full 24.61 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 1.00 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 1631 _reflns_number_gt 1075 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0882 _refine_ls_R_factor_gt 0.0596 _refine_ls_wR_factor_gt 0.0839 _refine_ls_wR_factor_ref 0.0853 _refine_ls_goodness_of_fit_ref 6.06 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 1631 _refine_ls_number_parameters 105 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.000025I^2^)' _refine_ls_shift/su_max 0.0002 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_max 2.17 _refine_diff_density_min -2.30 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Bi -4.108 10.257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ni 0.339 1.112 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Br -0.290 2.460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Bi Bi11 0.75 0.07204(13) 0.58899(11) 0.0222(9) Uani d . 0.5 . . Bi Bi21 0.75 0.05552(13) 0.39189(10) 0.0218(8) Uani d . 0.5 . . Bi Bi31 0.25 0.14575(15) 0.47422(14) 0.0349(10) Uani d . 0.5 . . Ni Ni11 0.25 0.0320(4) 0.4977(3) 0.021(3) Uani d . 0.5 . . Bi Bi12 0.75 0.42826(13) 0.41255(11) 0.0260(9) Uani d . 0.5 . . Bi Bi22 0.75 0.44695(15) 0.61086(12) 0.0324(10) Uani d . 0.5 . . Bi Bi32 0.25 0.35592(16) 0.52982(16) 0.0486(13) Uani d . 0.5 . . Ni Ni12 0.25 0.4688(4) 0.5050(4) 0.022(3) Uani d . 0.5 . . Br Br11 0.25 0.0023(6) 0.25 0.0468(16) Uani d . 0.5 . . Bi Bi41a 0.75 0.2635(4) 0.25 0.044(4) Uani d . 0.273(11) . . Bi Bi41b 0.25 0.2677(6) 0.25 0.044(5) Uani d . 0.169(9) . . Br Br21a 0.25 0.1759(11) 0.25 0.042(2) Uani d . 0.282(12) . . Br Br21b 0.25 0.1529(15) 0.25 0.042(2) Uani d . 0.218(12) . . Br Br31a 0.25 0.3538(10) 0.25 0.039(2) Uani d . 0.282(12) . . Br Br31b 0.25 0.3995(10) 0.25 0.039(2) Uani d . 0.1652 . . Br Br41a 0.75 0.2662(9) 0.4205(7) 0.0414(13) Uani d . 0.218(10) . . Br Br41b 0.75 0.2638(6) 0.3789(7) 0.0414(13) Uani d . 0.267 . . Br Br12 0.75 0.5024(10) 0.25 0.0468(16) Uani d . 0.312(12) . . Bi Bi42a 0.25 0.7614(4) 0.25 0.042(5) Uani d . 0.219(11) . . Bi Bi42b 0.75 0.7574(4) 0.25 0.043(3) Uani d . 0.225(9) . . Br Br22a 0.75 0.6691(8) 0.25 0.042(2) Uani d . 0.312(11) . . Br Br22b 0.75 0.6297(11) 0.25 0.042(2) Uani d . 0.19(2) . . Br Br32a 0.75 0.8506(12) 0.25 0.039(2) Uani d . 0.312(11) . . Br Br32b 0.75 0.8754(9) 0.25 0.039(2) Uani d . 0.271(16) . . Br Br42a 0.25 0.7612(7) 0.4116(7) 0.0414(13) Uani d . 0.270(9) . . Br Br42b 0.25 0.7585(7) 0.3669(6) 0.0414(13) Uani d . 0.245(13) . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Bi11 0.0176(19) 0.0290(16) 0.0200(8) 0 0 -0.0049(10) Bi Bi21 0.0207(18) 0.0306(15) 0.0141(7) 0 0 0.0029(9) Bi Bi31 0.040(2) 0.0227(15) 0.0424(11) 0 0 0.0025(11) Bi Ni11 0.029(6) 0.022(5) 0.014(2) 0 0 0.003(3) Ni Bi12 0.023(2) 0.0329(17) 0.0221(8) 0 0 -0.0037(11) Bi Bi22 0.0177(19) 0.052(2) 0.0280(9) 0 0 0.0106(12) Bi Bi32 0.062(3) 0.0292(18) 0.0545(14) 0 0 0.0126(14) Bi Ni12 0.005(5) 0.023(5) 0.040(3) 0 0 -0.003(3) Ni Br11 0.047(3) 0.068(3) 0.0250(18) 0 0 0 Br Bi41a 0.073(10) 0.040(6) 0.020(4) 0 0 0 Bi Bi41b 0.088(13) 0.029(6) 0.017(5) 0 0 0 Bi Br21a 0.048(3) 0.032(6) 0.0465(19) 0 0 0 Br Br21b 0.048(3) 0.032(6) 0.0465(19) 0 0 0 Br Br31a 0.039(3) 0.036(6) 0.0430(18) 0 0 0 Br Br31b 0.039(3) 0.036(6) 0.0430(18) 0 0 0 Br Br41a 0.050(2) 0.055(2) 0.019(2) 0 0 -0.003(3) Br Br41b 0.050(2) 0.055(2) 0.019(2) 0 0 -0.003(3) Br Br12 0.047(3) 0.068(3) 0.0250(18) 0 0 0 Br Bi42a 0.085(14) 0.015(6) 0.026(5) 0 0 0 Bi Bi42b 0.065(8) 0.037(5) 0.028(4) 0 0 0 Bi Br22a 0.048(3) 0.032(6) 0.0465(19) 0 0 0 Br Br22b 0.048(3) 0.032(6) 0.0465(19) 0 0 0 Br Br32a 0.039(3) 0.036(6) 0.0430(18) 0 0 0 Br Br32b 0.039(3) 0.036(6) 0.0430(18) 0 0 0 Br Br42a 0.050(2) 0.055(2) 0.019(2) 0 0 -0.003(3) Br Br42b 0.050(2) 0.055(2) 0.019(2) 0 0 -0.003(3) Br loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Bi11 Bi11 . 1_455 4.066 yes Bi11 Bi11 . 1_655 4.066 yes Bi11 Bi21 . . 3.398(3) yes Bi11 Bi21 . 5_656 3.616(3) yes Bi11 Bi21 . 5_756 3.616(3) yes Bi11 Bi31 . . 3.309(3) yes Bi11 Bi31 . 1_655 3.309(3) yes Bi11 Ni11 . . 2.730(5) yes Bi11 Ni11 . 1_655 2.730(5) yes Bi11 Ni11 . 5_656 2.843(9) yes Bi11 Br11 . 5_656 3.257(8) yes Bi11 Br32a . 5_666 3.871(14) yes Bi11 Br32a . 5_766 3.871(14) yes Bi11 Br32b . 5_666 3.639(7) yes Bi11 Br32b . 5_766 3.639(7) yes Bi11 Br42a . 5_666 3.886(16) yes Bi11 Br42b . 5_666 4.020(16) yes Bi21 Bi21 . 1_455 4.066 yes Bi21 Bi21 . 1_655 4.066 yes Bi21 Bi31 . . 3.247(3) yes Bi21 Bi31 . 1_655 3.247(3) yes Bi21 Ni11 . . 2.778(4) yes Bi21 Ni11 . 1_655 2.778(4) yes Bi21 Ni11 . 5_656 2.782(8) yes Bi21 Br11 . . 3.403(6) yes Bi21 Br11 . 1_655 3.403(6) yes Bi21 Br21b . . 3.90(2) yes Bi21 Br21b . 1_655 3.90(2) yes Bi31 Bi31 . 1_455 4.066 yes Bi31 Bi31 . 1_655 4.066 yes Bi31 Ni11 . . 2.681(10) yes Bi31 Br21a . . 3.905(5) yes Bi31 Br21b . . 3.845(3) yes Bi31 Br41a . 1_455 3.586(16) yes Bi31 Br41a . . 3.586(16) yes Bi31 Br41b . 1_455 3.790(12) yes Bi31 Br41b . . 3.790(12) yes Bi31 Br42a . 5_566 3.557(12) yes Bi31 Br42a . 5_666 3.557(12) yes Bi31 Br42b . 5_566 4.064(11) yes Bi31 Br42b . 5_666 4.064(11) yes Ni11 Ni11 . 1_455 4.066 yes Ni11 Ni11 . 1_655 4.066 yes Ni11 Ni11 . 5_556 2.523(8) yes Ni11 Ni11 . 5_656 2.523(8) yes Bi12 Bi12 . 1_455 4.066 yes Bi12 Bi12 . 1_655 4.066 yes Bi12 Bi22 . . 3.425(3) yes Bi12 Bi22 . 5_666 3.571(4) yes Bi12 Bi22 . 5_766 3.571(4) yes Bi12 Bi32 . . 3.318(3) yes Bi12 Bi32 . 1_655 3.318(3) yes Bi12 Ni12 . . 2.745(5) yes Bi12 Ni12 . 1_655 2.745(5) yes Bi12 Ni12 . 5_666 2.784(9) yes Bi12 Br31a . . 3.859(11) yes Bi12 Br31a . 1_655 3.859(11) yes Bi12 Br31b . . 3.512(5) yes Bi12 Br31b . 1_655 3.512(5) yes Bi12 Br41a . . 3.78(2) yes Bi12 Br41b . . 3.875(14) yes Bi12 Br12 . . 3.277(13) yes Bi22 Bi22 . 1_455 4.066 yes Bi22 Bi22 . 1_655 4.066 yes Bi22 Bi32 . . 3.250(4) yes Bi22 Bi32 . 1_655 3.250(4) yes Bi22 Ni12 . . 2.771(5) yes Bi22 Ni12 . 1_655 2.771(5) yes Bi22 Ni12 . 5_666 2.792(9) yes Bi22 Br12 . 5_666 3.348(9) yes Bi22 Br12 . 5_766 3.348(9) yes Bi22 Br22a . 5_666 4.139(13) yes Bi22 Br22a . 5_766 4.139(13) yes Bi22 Br22b . 5_666 3.606(12) yes Bi22 Br22b . 5_766 3.606(12) yes Bi32 Bi32 . 1_455 4.066 yes Bi32 Bi32 . 1_655 4.066 yes Bi32 Ni12 . . 2.665(10) yes Bi32 Br41a . 1_455 3.465(14) yes Bi32 Br41a . . 3.465(14) yes Bi32 Br41b . 1_455 3.927(11) yes Bi32 Br41b . . 3.927(11) yes Bi32 Br22a . 5_666 3.817(4) yes Bi32 Br22b . 5_666 3.787(4) yes Bi32 Br42a . 5_566 3.549(13) yes Bi32 Br42a . 5_666 3.549(13) yes Bi32 Br42b . 5_566 3.792(13) yes Bi32 Br42b . 5_666 3.792(13) yes Ni12 Ni12 . 1_455 4.066 yes Ni12 Ni12 . 1_655 4.066 yes Ni12 Ni12 . 5_566 2.505(8) yes Ni12 Ni12 . 5_666 2.505(8) yes Br11 Br11 . 1_455 4.066 yes Br11 Br11 . 1_655 4.066 yes Br11 Br21a . . 4.05(3) yes Br11 Br21b . . 3.51(4) yes Br11 Br32a . 1_445 4.08(3) yes Br11 Br32a . 1_545 4.08(3) yes Br11 Br32b . 1_445 3.59(2) yes Br11 Br32b . 1_545 3.59(2) yes Bi41a Bi41a . 1_455 4.066 yes Bi41a Bi41a . 1_655 4.066 yes Bi41a Br21a . . 2.88(2) yes Bi41a Br21a . 1_655 2.88(2) yes Bi41a Br21b . . 3.28(3) yes Bi41a Br21b . 1_655 3.28(3) yes Bi41a Br31a . . 2.926(18) yes Bi41a Br31a . 1_655 2.926(18) yes Bi41a Br31b . . 3.76(2) yes Bi41a Br31b . 1_655 3.76(2) yes Bi41a Br41a . . 2.922(13) yes Bi41a Br41a . 6_655 2.922(13) yes Bi41b Bi41b . 1_455 4.066 yes Bi41b Bi41b . 1_655 4.066 yes Bi41b Br21b . . 2.67(4) yes Bi41b Br31b . . 3.07(3) yes Bi41b Br41a . 1_455 3.559(10) yes Bi41b Br41a . . 3.559(10) yes Bi41b Br41a . 6_555 3.559(10) yes Bi41b Br41a . 6_655 3.559(10) yes Bi41b Br41b . 1_455 3.003(9) yes Bi41b Br41b . . 3.003(9) yes Bi41b Br41b . 6_555 3.003(9) yes Bi41b Br41b . 6_655 3.003(9) yes Br21a Br21a . 1_455 4.066 yes Br21a Br21a . 1_655 4.066 yes Br21a Br21b . 1_455 4.101(6) yes Br21a Br21b . 1_655 4.101(6) yes Br21a Br31a . . 4.15(4) yes Br21a Br41a . 1_455 4.135(19) yes Br21a Br41a . . 4.135(19) yes Br21a Br41a . 6_555 4.135(19) yes Br21a Br41a . 6_655 4.135(19) yes Br21a Br41b . 1_455 3.634(18) yes Br21a Br41b . . 3.634(18) yes Br21a Br41b . 6_555 3.634(18) yes Br21a Br41b . 6_655 3.634(18) yes Br21b Br21b . 1_455 4.066 yes Br21b Br21b . 1_655 4.066 yes Br21b Br41b . 1_455 3.96(3) yes Br21b Br41b . . 3.96(3) yes Br21b Br41b . 6_555 3.96(3) yes Br21b Br41b . 6_655 3.96(3) yes Br31a Br31a . 1_455 4.066 yes Br31a Br31a . 1_655 4.066 yes Br31a Br41a . 1_455 4.103(18) yes Br31a Br41a . . 4.103(18) yes Br31a Br41a . 6_555 4.103(18) yes Br31a Br41a . 6_655 4.103(18) yes Br31a Br41b . 1_455 3.662(17) yes Br31a Br41b . . 3.662(17) yes Br31a Br41b . 6_555 3.662(17) yes Br31a Br41b . 6_655 3.662(17) yes Br31a Br12 . 1_455 4.02(3) yes Br31a Br12 . . 4.02(3) yes Br31b Br31b . 1_455 4.066 yes Br31b Br31b . 1_655 4.066 yes Br31b Br12 . 1_455 3.14(3) yes Br31b Br12 . . 3.14(3) yes Br41a Br41a . 1_455 4.066 yes Br41a Br41a . 1_655 4.066 yes Br41a Br41b . 1_455 4.128(3) yes Br41a Br41b . 1_655 4.128(3) yes Br41a Br42a . 5_666 2.945(18) yes Br41a Br42b . 5_666 3.687(16) yes Br41b Br41b . 1_455 4.066 yes Br41b Br41b . 1_655 4.066 yes Br41b Br42a . 5_666 3.635(17) yes Br12 Br12 . 1_455 4.066 yes Br12 Br12 . 1_655 4.066 yes Br12 Br22a . . 3.89(3) yes Br12 Br22b . . 2.97(3) yes Bi42a Bi42a . 1_455 4.066 yes Bi42a Bi42a . 1_655 4.066 yes Bi42a Br22a . 1_455 2.960(15) yes Bi42a Br22a . . 2.960(15) yes Bi42a Br22b . 1_455 3.68(2) yes Bi42a Br22b . . 3.68(2) yes Bi42a Br32a . 1_455 2.91(2) yes Bi42a Br32a . . 2.91(2) yes Bi42a Br32b . 1_455 3.344(18) yes Bi42a Br32b . . 3.344(18) yes Bi42a Br42a . . 2.769(12) yes Bi42a Br42a . 6_555 2.769(12) yes Bi42b Bi42b . 1_455 4.066 yes Bi42b Bi42b . 1_655 4.066 yes Bi42b Br22b . . 2.98(3) yes Bi42b Br32b . . 2.75(2) yes Bi42b Br42a . . 3.436(10) yes Bi42b Br42a . 1_655 3.436(10) yes Bi42b Br42a . 6_555 3.436(10) yes Bi42b Br42a . 6_655 3.436(10) yes Bi42b Br42b . . 2.854(7) yes Bi42b Br42b . 1_655 2.854(7) yes Bi42b Br42b . 6_555 2.854(7) yes Bi42b Br42b . 6_655 2.854(7) yes Br22a Br22a . 1_455 4.066 yes Br22a Br22a . 1_655 4.066 yes Br22a Br22b . 1_455 4.169(7) yes Br22a Br22b . 1_655 4.169(7) yes Br22a Br42a . . 4.050(16) yes Br22a Br42a . 1_655 4.050(16) yes Br22a Br42a . 6_555 4.050(16) yes Br22a Br42a . 6_655 4.050(16) yes Br22a Br42b . . 3.533(16) yes Br22a Br42b . 1_655 3.533(16) yes Br22a Br42b . 6_555 3.533(16) yes Br22a Br42b . 6_655 3.533(16) yes Br22b Br22b . 1_455 4.066 yes Br22b Br22b . 1_655 4.066 yes Br22b Br42b . . 4.14(2) yes Br22b Br42b . 1_655 4.14(2) yes Br22b Br42b . 6_555 4.14(2) yes Br22b Br42b . 6_655 4.14(2) yes Br32a Br32a . 1_455 4.066 yes Br32a Br32a . 1_655 4.066 yes Br32a Br32b . 1_455 4.107(5) yes Br32a Br32b . 1_655 4.107(5) yes Br32a Br42a . . 4.017(19) yes Br32a Br42a . 1_655 4.017(19) yes Br32a Br42a . 6_555 4.017(19) yes Br32a Br42a . 6_655 4.017(19) yes Br32a Br42b . . 3.57(2) yes Br32a Br42b . 1_655 3.57(2) yes Br32a Br42b . 6_555 3.57(2) yes Br32a Br42b . 6_655 3.57(2) yes Br32b Br32b . 1_455 4.066 yes Br32b Br32b . 1_655 4.066 yes Br32b Br42b . . 3.944(19) yes Br32b Br42b . 1_655 3.944(19) yes Br32b Br42b . 6_555 3.944(19) yes Br32b Br42b . 6_655 3.944(19) yes Br42a Br42a . 1_455 4.066 yes Br42a Br42a . 1_655 4.066 yes Br42a Br42b . 1_455 4.138(3) yes Br42a Br42b . 1_655 4.138(3) yes Br42b Br42b . 1_455 4.066 yes Br42b Br42b . 1_655 4.066 yes Br42b Br42b . 6_555 4.005(14) yes data_Bi7Ni2Br5mod _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Bi6.889 Br4.778 Ni2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 1938.8 _chemical_melting_point ? _space_group_crystal_system orthorhombic _space_group_ssg_name 'Xmnm(\a00)00s' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 1/2+x1,-x2,1/2+x3,x4 3 x1,x2,1/2-x3,x4 4 1/2+x1,-x2,-x3,x4 5 -x1,-x2,-x3,-x4 6 1/2-x1,x2,1/2-x3,-x4 7 -x1,-x2,1/2+x3,-x4 8 1/2-x1,x2,x3,-x4 9 x1,1/2+x2,x3,1/2+x4 10 1/2+x1,1/2-x2,1/2+x3,1/2+x4 11 x1,1/2+x2,1/2-x3,1/2+x4 12 1/2+x1,1/2-x2,-x3,1/2+x4 13 -x1,1/2-x2,-x3,1/2-x4 14 1/2-x1,1/2+x2,1/2-x3,1/2-x4 15 -x1,1/2-x2,1/2+x3,1/2-x4 16 1/2-x1,1/2+x2,x3,1/2-x4 _cell_length_a 4.0660(4) _cell_length_b 46.610(5) _cell_length_c 17.1299(15) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3246.4(5) _cell_formula_units_Z 8 _cell_measurement_reflns_used 14269 _cell_measurement_theta_min 1.75 _cell_measurement_theta_max 24.51 _cell_measurement_temperature 293.0(10) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.11111 0.00000 0.00000 _exptl_crystal_type_of_structure mod _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.02 _exptl_crystal_density_diffrn 7.941 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3183 _exptl_absorpt_coefficient_mu 88.43 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min 0.02 _exptl_absorpt_correction_T_max 0.204 _diffrn_ambient_temperature 293.0(10) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'imaging plate diffractometer STOE IPDS II' _diffrn_measurement_method 'incremental rotation' _diffrn_reflns_number 84857 _diffrn_reflns_av_R_equivalents 0.1502 _diffrn_reflns_av_unetI/netI 0.0363 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 24.61 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -54 _diffrn_reflns_limit_k_max 54 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 2 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _refine_special_details ;The starting model for the refinement of the superstructure is based on crystal chemical considerations. Due to high correlations several restraints were applied in the refinement. The fourier maps show that the electron density is described well by the proposed modulation model. ; _reflns_number_total 7264 _reflns_number_gt 2724 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.1659 _refine_ls_R_factor_gt 0.0695 _refine_ls_wR_factor_gt 0.0870 _refine_ls_wR_factor_ref 0.0899 _refine_ls_goodness_of_fit_ref 3.18 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 7264 _refine_ls_number_parameters 213 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.000025I^2^)' _refine_ls_shift/su_max 0.0014 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_max 9.13 _refine_diff_density_min -9.18 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_R_factor_all _reflns_class_wR_factor_all Main 'Main reflections' 1629 1100 0.058 0.083 0.085 Sat1 '1st-order satellites' 2818 1387 0.088 0.168 0.119 Sat2 '2nd-order satellites' 2817 237 0.122 0.479 0.324 _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Bi -4.108 10.257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ni 0.339 1.112 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Br -0.290 2.460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Bi Bi11 0.75 0.03594(3) 0.58915(5) 0.0211(4) Uani d . 1 . . Bi Bi21 0.75 0.02775(3) 0.39177(5) 0.0207(4) Uani d . 1 . . Bi Bi31 0.25 0.07282(4) 0.47440(7) 0.0339(5) Uani d . 1 . . Ni Ni11 0.25 0.01602(11) 0.49796(18) 0.0212(3) Uani d . 1 . . Bi Bi12 0.75 0.21399(3) 0.41278(6) 0.0246(4) Uani d . 1 . . Bi Bi22 0.75 0.22365(4) 0.61083(6) 0.0273(4) Uani d . 1 . . Bi Bi32 0.25 0.17796(4) 0.53016(7) 0.0419(6) Uani d . 1 . . Ni Ni12 0.25 0.23442(11) 0.50508(18) 0.0212(3) Uani d . 1 . . Br Br11 0.25 0.00132(14) 0.25 0.0375(19) Uani d . 1 . . Bi Bi41a 0.75 0.13189(6) 0.25 0.0279(9) Uani d . 1 . . Bi Bi41b 0.25 0.13428(8) 0.25 0.0233(15) Uani d . 1 . . Br Br21a 0.25 0.08685(19) 0.25 0.046(2) Uani d . 1 . . Br Br21b 0.25 0.0761(3) 0.25 0.046(2) Uani d . 1 . . Br Br31a 0.25 0.17822(19) 0.25 0.045(3) Uani d . 1 . . Br Br31b 0.25 0.1999(2) 0.25 0.045(3) Uani d . 1 . . Br Br41a 0.75 0.13176(15) 0.4127(3) 0.0453(16) Uani d . 1 . . Br Br41b 0.75 0.13313(19) 0.3729(4) 0.0453(16) Uani d . 1 . . Br Br12 0.75 0.2509(2) 0.25 0.035(3) Uani d . 1 . . Bi Bi42a 0.25 0.38047(7) 0.25 0.0251(12) Uani d . 1 . . Bi Bi42b 0.75 0.37836(7) 0.25 0.0282(11) Uani d . 1 . . Br Br22a 0.75 0.3349(2) 0.25 0.0330(19) Uani d . 1 . . Br Br22b 0.75 0.3156(2) 0.25 0.0330(19) Uani d . 1 . . Br Br32a 0.75 0.42474(18) 0.25 0.0246(15) Uani d . 1 . . Br Br32b 0.75 0.43808(19) 0.25 0.0246(15) Uani d . 1 . . Br Br42a 0.25 0.38159(17) 0.4170(3) 0.0362(15) Uani d . 1 . . Br Br42b 0.25 0.37878(13) 0.3726(3) 0.0362(15) Uani d . 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Bi11 0.0173(8) 0.0283(8) 0.0176(4) 0 0 -0.0026(5) Bi Bi21 0.0176(8) 0.0314(7) 0.0132(4) 0 0 0.0039(5) Bi Bi31 0.0432(12) 0.0227(8) 0.0357(5) 0 0 0.0036(6) Bi Ni11 0.0154(6) 0.0232(7) 0.0251(5) 0 0 0.0009(5) Ni Bi12 0.0219(9) 0.0290(8) 0.0229(4) 0 0 -0.0054(5) Bi Bi22 0.0208(9) 0.0335(9) 0.0275(5) 0 0 0.0059(6) Bi Bi32 0.0554(15) 0.0248(9) 0.0454(6) 0 0 0.0044(7) Bi Ni12 0.0154(6) 0.0232(7) 0.0251(5) 0 0 0.0009(5) Ni Br11 0.047(4) 0.043(4) 0.0226(16) 0 0 0 Br Bi41a 0.028(2) 0.0340(17) 0.0214(9) 0 0 0 Bi Bi41b 0.026(4) 0.0248(19) 0.0194(13) 0 0 0 Bi Br21a 0.048(5) 0.023(4) 0.066(3) 0 0 0 Br Br21b 0.048(5) 0.023(4) 0.066(3) 0 0 0 Br Br31a 0.052(5) 0.019(5) 0.065(3) 0 0 0 Br Br31b 0.052(5) 0.019(5) 0.065(3) 0 0 0 Br Br41a 0.052(3) 0.053(3) 0.0312(18) 0 0 0.0013(17) Br Br41b 0.052(3) 0.053(3) 0.0312(18) 0 0 0.0013(17) Br Br12 0.040(6) 0.042(5) 0.023(3) 0 0 0 Br Bi42a 0.026(3) 0.0229(18) 0.0267(12) 0 0 0 Bi Bi42b 0.031(3) 0.0301(16) 0.0234(11) 0 0 0 Bi Br22a 0.033(3) 0.039(4) 0.0272(17) 0 0 0 Br Br22b 0.033(3) 0.039(4) 0.0272(17) 0 0 0 Br Br32a 0.017(3) 0.034(3) 0.0230(15) 0 0 0 Br Br32b 0.017(3) 0.034(3) 0.0230(15) 0 0 0 Br Br42a 0.036(3) 0.052(3) 0.0207(17) 0 0 0.0016(16) Br Br42b 0.036(3) 0.052(3) 0.0207(17) 0 0 0.0016(16) Br loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.11111 0.00000 2 0.22222 0.00000 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Bi11x1 Bi11 x 1 Bi11y1 Bi11 y 1 Bi11z1 Bi11 z 1 Bi11x2 Bi11 x 2 Bi11y2 Bi11 y 2 Bi11z2 Bi11 z 2 Bi21x1 Bi21 x 1 Bi21y1 Bi21 y 1 Bi21z1 Bi21 z 1 Bi21x2 Bi21 x 2 Bi21y2 Bi21 y 2 Bi21z2 Bi21 z 2 Bi31x1 Bi31 x 1 Bi31y1 Bi31 y 1 Bi31z1 Bi31 z 1 Bi31x2 Bi31 x 2 Bi31y2 Bi31 y 2 Bi31z2 Bi31 z 2 Bi12x1 Bi12 x 1 Bi12y1 Bi12 y 1 Bi12z1 Bi12 z 1 Bi12x2 Bi12 x 2 Bi12y2 Bi12 y 2 Bi12z2 Bi12 z 2 Bi22x1 Bi22 x 1 Bi22y1 Bi22 y 1 Bi22z1 Bi22 z 1 Bi22x2 Bi22 x 2 Bi22y2 Bi22 y 2 Bi22z2 Bi22 z 2 Bi32x1 Bi32 x 1 Bi32y1 Bi32 y 1 Bi32z1 Bi32 z 1 Bi32x2 Bi32 x 2 Bi32y2 Bi32 y 2 Bi32z2 Bi32 z 2 Br11x1 Br11 x 1 Br11y1 Br11 y 1 Br11z1 Br11 z 1 Br21ax1 Br21a x 1 Br21ay1 Br21a y 1 Br21az1 Br21a z 1 Br21bx1 Br21b x 1 Br21by1 Br21b y 1 Br21bz1 Br21b z 1 Br31ax1 Br31a x 1 Br31ay1 Br31a y 1 Br31az1 Br31a z 1 Br31bx1 Br31b x 1 Br31by1 Br31b y 1 Br31bz1 Br31b z 1 Br41ax1 Br41a x 1 Br41ay1 Br41a y 1 Br41az1 Br41a z 1 Br41bx1 Br41b x 1 Br41by1 Br41b y 1 Br41bz1 Br41b z 1 Br12x1 Br12 x 1 Br12y1 Br12 y 1 Br12z1 Br12 z 1 Br22ax1 Br22a x 1 Br22ay1 Br22a y 1 Br22az1 Br22a z 1 Br22bx1 Br22b x 1 Br22by1 Br22b y 1 Br22bz1 Br22b z 1 Br32ax1 Br32a x 1 Br32ay1 Br32a y 1 Br32az1 Br32a z 1 Br32bx1 Br32b x 1 Br32by1 Br32b y 1 Br32bz1 Br32b z 1 Br42ax1 Br42a x 1 Br42ay1 Br42a y 1 Br42az1 Br42a z 1 Br42bx1 Br42b x 1 Br42by1 Br42b y 1 Br42bz1 Br42b z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Bi11x1 0 0.0046(6) Bi11y1 -0.00043(5) 0 Bi11z1 0.00300(8) 0 Bi11x2 0 -0.0012(15) Bi11y2 0.00001(13) 0 Bi11z2 0.0000(2) 0 Bi21x1 0 -0.0019(5) Bi21y1 0.00117(5) 0 Bi21z1 0.00259(8) 0 Bi21x2 0 -0.0008(14) Bi21y2 -0.00006(13) 0 Bi21z2 0.0002(2) 0 Bi31x1 0 -0.0025(7) Bi31y1 0.00036(5) 0 Bi31z1 0.00741(10) 0 Bi31x2 0 0.0020(17) Bi31y2 -0.00011(15) 0 Bi31z2 0.0005(3) 0 Bi12x1 0 -0.0072(6) Bi12y1 0.00209(5) 0 Bi12z1 -0.00001(9) 0 Bi12x2 0 0.0045(15) Bi12y2 0.00018(14) 0 Bi12z2 -0.0007(3) 0 Bi22x1 0 -0.0043(6) Bi22y1 0.00376(5) 0 Bi22z1 0.00116(9) 0 Bi22x2 0 0.0042(15) Bi22y2 0.00021(14) 0 Bi22z2 0.0001(3) 0 Bi32x1 0 -0.0187(8) Bi32y1 0.00215(6) 0 Bi32z1 0.00621(11) 0 Bi32x2 0 -0.0034(19) Bi32y2 0.00006(16) 0 Bi32z2 -0.0017(3) 0 Br11x1 0 0.001(2) Br11y1 0.00528(19) 0 Br11z1 0 0 Br21ax1 0 -0.024(3) Br21ay1 0.0014(3) 0 Br21az1 0 0 Br21bx1 0 -0.032(7) Br21by1 -0.0013(10) 0 Br21bz1 0 0 Br31ax1 0 -0.020(3) Br31ay1 -0.0031(3) 0 Br31az1 0 0 Br31bx1 0 -0.019(6) Br31by1 -0.0027(6) 0 Br31bz1 0 0 Br41ax1 0 0.016(2) Br41ay1 0.0008(4) 0 Br41az1 0.0036(5) 0 Br41bx1 0 0.017(3) Br41by1 0.0004(6) 0 Br41bz1 0.0005(10) 0 Br12x1 0 -0.018(3) Br12y1 -0.0006(4) 0 Br12z1 0 0 Br22ax1 0 -0.015(3) Br22ay1 -0.0004(5) 0 Br22az1 0 0 Br22bx1 0 -0.013(4) Br22by1 -0.0038(4) 0 Br22bz1 0 0 Br32ax1 0 -0.010(2) Br32ay1 0.0001(4) 0 Br32az1 0 0 Br32bx1 0 -0.006(3) Br32by1 0.0020(5) 0 Br32bz1 0 0 Br42ax1 0 0.022(2) Br42ay1 -0.0014(5) 0 Br42az1 -0.0019(8) 0 Br42bx1 0 0.0230(19) Br42by1 0.0001(3) 0 Br42bz1 0.0049(5) 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Bi11U111 Bi11 U11 1 Bi11U221 Bi11 U22 1 Bi11U331 Bi11 U33 1 Bi11U121 Bi11 U12 1 Bi11U131 Bi11 U13 1 Bi11U231 Bi11 U23 1 Bi21U111 Bi21 U11 1 Bi21U221 Bi21 U22 1 Bi21U331 Bi21 U33 1 Bi21U121 Bi21 U12 1 Bi21U131 Bi21 U13 1 Bi21U231 Bi21 U23 1 Bi31U111 Bi31 U11 1 Bi31U221 Bi31 U22 1 Bi31U331 Bi31 U33 1 Bi31U121 Bi31 U12 1 Bi31U131 Bi31 U13 1 Bi31U231 Bi31 U23 1 Bi12U111 Bi12 U11 1 Bi12U221 Bi12 U22 1 Bi12U331 Bi12 U33 1 Bi12U121 Bi12 U12 1 Bi12U131 Bi12 U13 1 Bi12U231 Bi12 U23 1 Bi22U111 Bi22 U11 1 Bi22U221 Bi22 U22 1 Bi22U331 Bi22 U33 1 Bi22U121 Bi22 U12 1 Bi22U131 Bi22 U13 1 Bi22U231 Bi22 U23 1 Bi32U111 Bi32 U11 1 Bi32U221 Bi32 U22 1 Bi32U331 Bi32 U33 1 Bi32U121 Bi32 U12 1 Bi32U131 Bi32 U13 1 Bi32U231 Bi32 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Bi11U111 0.0007(12) 0 Bi11U221 0.0014(11) 0 Bi11U331 -0.0006(7) 0 Bi11U121 0 0.0007(11) Bi11U131 0 -0.0008(7) Bi11U231 -0.0015(8) 0 Bi21U111 -0.0004(12) 0 Bi21U221 -0.0025(13) 0 Bi21U331 -0.0010(7) 0 Bi21U121 0 -0.0022(11) Bi21U131 0 -0.0006(7) Bi21U231 -0.0017(8) 0 Bi31U111 -0.0038(17) 0 Bi31U221 0.0026(13) 0 Bi31U331 -0.0015(10) 0 Bi31U121 0 -0.0009(13) Bi31U131 0 -0.0050(11) Bi31U231 -0.0002(9) 0 Bi12U111 0.0003(13) 0 Bi12U221 -0.0057(13) 0 Bi12U331 -0.0004(8) 0 Bi12U121 0 0.0007(11) Bi12U131 0 0.0008(8) Bi12U231 0.0042(8) 0 Bi22U111 -0.0005(13) 0 Bi22U221 0.0107(15) 0 Bi22U331 0.0034(8) 0 Bi22U121 0 -0.0014(13) Bi22U131 0 -0.0006(8) Bi22U231 0.0039(9) 0 Bi32U111 0.019(2) 0 Bi32U221 0.0014(14) 0 Bi32U331 0.0017(11) 0 Bi32U121 0 -0.0011(15) Bi32U131 0 -0.0093(12) Bi32U231 0.0067(10) 0 loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w Bi41a 0.0821(19) 0 0 0 0.5556 Bi41b 0.095(4) 0 0 0.5 0.3333 Bi42a 0.102(3) 0 0 0 0.4444 Bi42b 0.076(3) 0 0 0.5 0.4444 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Br21a 0 0.6667 Br21b 0.5 0.3333 Br31a 0 0.6667 Br31b 0.5 0.3333 Br41a 0 0.5556 Br41b 0.5 0.4444 Br12 0 0.5556 Br22a 0 0.5556 Br22b 0.5 0.4444 Br32a 0 0.5556 Br32b 0.5 0.4444 Br42a 0 0.4444 Br42b 0.5 0.5556 data_Bi7Ni2Br5simplified _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Bi6.889 Br4.778 Ni2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 1938.8 _chemical_melting_point ? _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'C m c m' _space_group_name_Hall '-C -2zc;-2x' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x,y,1/2-z 3 -x,y,z 4 -x,y,1/2-z 5 -x,-y,-z 6 -x,-y,1/2+z 7 x,-y,-z 8 x,-y,1/2+z 9 1/2+x,1/2+y,z 10 1/2+x,1/2+y,1/2-z 11 1/2-x,1/2+y,z 12 1/2-x,1/2+y,1/2-z 13 1/2-x,1/2-y,-z 14 1/2-x,1/2-y,1/2+z 15 1/2+x,1/2-y,-z 16 1/2+x,1/2-y,1/2+z _cell_length_a 4.0660(4) _cell_length_b 23.305(3) _cell_length_c 17.130(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1623.2(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 14269 _cell_measurement_theta_min 1.75 _cell_measurement_theta_max 24.51 _cell_measurement_temperature 293.0(10) _exptl_crystal_type_of_structure cryst _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.02 _exptl_crystal_density_diffrn 7.941 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3183 _exptl_absorpt_coefficient_mu 88.43 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ;Microscopic crystal description optimized with XShape 1.06 (Stoe, 1999) ; _exptl_absorpt_correction_T_min 0.02 _exptl_absorpt_correction_T_max 0.204 _exptl_special_details ? _diffrn_ambient_temperature 293.0(10) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'imaging plate diffractometer STOE IPDS II' _diffrn_measurement_method 'incremental rotation' _diffrn_reflns_number 8504 _diffrn_reflns_av_R_equivalents 0.1034 _diffrn_reflns_av_unetI/netI 0.0065 _diffrn_reflns_theta_min 1.75 _diffrn_reflns_theta_max 24.51 _diffrn_reflns_theta_full 24.51 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 1.00 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 815 _reflns_number_gt 752 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0431 _refine_ls_R_factor_gt 0.0394 _refine_ls_wR_factor_gt 0.0781 _refine_ls_wR_factor_ref 0.0781 _refine_ls_goodness_of_fit_ref 7.85 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 815 _refine_ls_number_parameters 56 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.000025I^2^)' _refine_ls_shift/su_max 0.0004 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_max 2.92 _refine_diff_density_min -3.05 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Bi -4.108 10.257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br -0.290 2.460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni 0.339 1.112 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Bi Bi1 0.5 0.32190(5) 0.41176(5) 0.0240(3) Uani d . 1 . . Bi Bi2 0.5 0.30445(5) 0.60932(5) 0.0271(3) Uani d . 1 . . Bi Bi3 0 0.39502(6) 0.52761(7) 0.0417(4) Uani d . 1 . . Ni Ni 0 0.28158(15) 0.50355(15) 0.0214(9) Uani d . 1 . . Br Br1 0.5 0.2476(3) 0.25 0.047(2) Uani d . 0.82(2) . . Bi Bi4a 0.5 0.48744(16) 0.25 0.0449(11) Uani d . 0.502(7) . . Bi Bi4b 0 0.4880(2) 0.25 0.0449(11) Uani d . 0.381(6) . . Br Br2a 0 0.3945(4) 0.25 0.048(2) Uani d . 0.732(10) . . Br Br2b 0 0.3585(12) 0.25 0.048(2) Uani d . 0.268(10) . . Br Br3a 0 0.5804(4) 0.25 0.051(2) Uani d . 0.732(10) . . Br Br3b 0 0.6156(12) 0.25 0.051(2) Uani d . 0.268(10) . . Br Br4a 0.5 0.4866(3) 0.4150(4) 0.0456(15) Uani d . 0.5 . . Br Br4b 0.5 0.4888(3) 0.3726(4) 0.0456(15) Uani d . 0.5 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Bi1 0.0201(5) 0.0309(6) 0.0211(4) 0 0 0.0041(4) Bi Bi2 0.0194(6) 0.0408(7) 0.0211(4) 0 0 -0.0068(4) Bi Bi3 0.0496(8) 0.0262(6) 0.0493(6) 0 0 -0.0077(5) Bi Ni 0.0158(16) 0.0222(17) 0.0261(13) 0 0 -0.0002(13) Ni Br1 0.048(4) 0.068(5) 0.026(3) 0 0 0 Br Bi4a 0.077(2) 0.0353(17) 0.0225(13) 0 0 0 Bi Bi4b 0.077(2) 0.0353(17) 0.0225(13) 0 0 0 Bi Br2a 0.037(4) 0.068(6) 0.040(2) 0 0 0 Br Br2b 0.037(4) 0.068(6) 0.040(2) 0 0 0 Br Br3a 0.047(4) 0.060(5) 0.046(2) 0 0 0 Br Br3b 0.047(4) 0.060(5) 0.046(2) 0 0 0 Br Br4a 0.050(3) 0.058(3) 0.028(3) 0 0 -0.003(3) Br Br4b 0.050(3) 0.058(3) 0.028(3) 0 0 -0.003(3) Br loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Bi1 Bi2 . . 3.4086(12) yes Bi1 Bi2 . 13_556 3.5965(13) yes Bi1 Bi2 . 13_656 3.5965(13) yes Bi1 Bi3 . . 3.3128(12) yes Bi1 Bi3 . 1_655 3.3128(12) yes Bi1 Ni . . 2.737(2) yes Bi1 Ni . 1_655 2.737(2) yes Bi1 Ni . 13_556 2.814(3) yes Bi1 Br1 . . 3.267(4) yes Bi1 Br2a . . 3.830(4) yes Bi1 Br2a . 1_655 3.830(4) yes Bi1 Br2b . . 3.541(7) yes Bi1 Br2b . 1_655 3.541(7) yes Bi1 Br4a . . 3.839(8) yes Bi1 Br4b . . 3.946(8) yes Bi2 Bi3 . . 3.2477(13) yes Bi2 Bi3 . 1_655 3.2477(13) yes Bi2 Ni . . 2.7749(19) yes Bi2 Ni . 1_655 2.7749(19) yes Bi2 Ni . 13_556 2.785(3) yes Bi2 Br1 . 13_556 3.378(3) yes Bi2 Br1 . 13_656 3.378(3) yes Bi2 Br3b . 5_566 3.663(14) yes Bi2 Br3b . 5_666 3.663(14) yes Bi3 Ni . . 2.676(4) yes Bi3 Br3a . 5_566 3.8525(18) yes Bi3 Br3b . 5_566 3.818(2) yes Bi3 Br4a . 1_455 3.523(6) yes Bi3 Br4a . . 3.523(6) yes Bi3 Br4a . 5_566 3.565(6) yes Bi3 Br4a . 5_666 3.565(6) yes Bi3 Br4b . 1_455 3.994(6) yes Bi3 Br4b . . 3.994(6) yes Bi3 Br4b . 5_566 3.794(6) yes Bi3 Br4b . 5_666 3.794(6) yes Ni Ni . 13_456 2.513(3) yes Ni Ni . 13_556 2.513(3) yes Br1 Br2a . . 3.980(10) yes Br1 Br2a . 1_655 3.980(10) yes Br1 Br2b . . 3.29(2) yes Br1 Br2b . 1_655 3.29(2) yes Br1 Br3a . 9_545 3.897(12) yes Br1 Br3b . 9_545 3.08(3) yes Bi4a Br2a . . 2.971(8) yes Bi4a Br2a . 1_655 2.971(8) yes Bi4a Br2b . . 3.63(2) yes Bi4a Br2b . 1_655 3.63(2) yes Bi4a Br3a . . 2.971(7) yes Bi4a Br3a . 1_655 2.971(7) yes Bi4a Br3b . . 3.61(2) yes Bi4a Br3b . 1_655 3.61(2) yes Bi4a Br4a . . 2.826(7) yes Bi4a Br4a . 2_555 2.826(7) yes Bi4b Br2b . . 3.02(3) yes Bi4b Br3b . . 2.97(3) yes Bi4b Br4a . 1_455 3.481(5) yes Bi4b Br4a . . 3.481(5) yes Bi4b Br4a . 2_455 3.481(5) yes Bi4b Br4a . 2_555 3.481(5) yes Bi4b Br4b . 1_455 2.923(5) yes Bi4b Br4b . . 2.923(5) yes Bi4b Br4b . 2_455 2.923(5) yes Bi4b Br4b . 2_555 2.923(5) yes Br2a Br4b . 1_455 3.657(8) yes Br2a Br4b . . 3.657(8) yes Br2a Br4b . 2_455 3.657(8) yes Br2a Br4b . 2_555 3.657(8) yes Br3a Br4b . 1_455 3.620(8) yes Br3a Br4b . . 3.620(8) yes Br3a Br4b . 2_455 3.620(8) yes Br3a Br4b . 2_555 3.620(8) yes Br4a Br4a . 5_666 2.979(9) yes Br4a Br4b . 5_666 3.684(9) yes