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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 2.1. # # # # 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 # # # # Copyright International Union of Crystallography # # # ############################################################################## data_global _audit_creation_method 'Jana2000 Version : 22/12/2005' _journal_date_recd_electronic 2006-03-23 _journal_date_accepted 2006-09-26 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2007 _journal_volume 63 _journal_issue 1 _journal_page_first 17 _journal_page_last 25 _journal_paper_doi https://doi.org/10.1107/S0108768106039462 _journal_paper_category FA _journal_coeditor_code CK5018 _publ_contact_author_name 'van Smaalen, Sander' _publ_contact_author_address ;Laboratory of Crystallography University of Bayreuth D-95440 Bayreuth Germany ; _publ_contact_author_email 'smash@uni-bayreuth.de' _publ_contact_author_fax '+49-921-55-3770' _publ_contact_author_phone '+49-921-55-3886' _publ_section_title ;Structures of incommensurate and commensurate composite crystals Na~x~CuO~2~ (x = 1.58, 1.6, 1.62) ; loop_ _publ_author_name _publ_author_address 'van Smaalen, Sander' ;Laboratory of Crystallography University of Bayreuth D-95440 Bayreuth Germany ; 'Dinnebier, Robert ' ;Max-Planck-Institute for Solid State Research Heisenbergstrasse 1 D-70569 Stuttgart Germany ; 'Sofin, Mikhail' ;Max-Planck-Institute for Solid State Research Heisenbergstrasse 1 D-70569 Stuttgart Germany ; 'Jansen,Martin' ;Max-Planck-Institute for Solid State Research Heisenbergstrasse 1 D-70569 Stuttgart Germany ; data_I _chemical_name_systematic ;sodium copper oxide ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Cu1 Na1.57664 O2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 661.6 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'C2/m(0\b0)s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2+x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2-x4 5 1/2+x1,1/2+x2,x3,x4 6 1/2-x1,1/2+x2,-x3,1/2+x4 7 1/2-x1,1/2-x2,-x3,-x4 8 1/2+x1,1/2-x2,x3,1/2-x4 _cell_length_a 8.24153(4) _cell_length_b 2.78589(2) _cell_length_c 5.71687(3) _cell_angle_alpha 90 _cell_angle_beta 111.9698(5) _cell_angle_gamma 90 _cell_volume 121.7270(10) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _cell_modulation_dimension 1 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1-st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2-nd subsystem' 1 0 0 0 0 0 0 1 0 0 1 0 0 1 0 0 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.78832(2) 0.00000 _exptl_crystal_type_of_structure comp _exptl_crystal_density_diffrn 9.0228 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 125 _exptl_absorpt_coefficient_mu 17.561 _exptl_absorpt_correction_type none _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Synchrotron' _diffrn_radiation_wavelength 0.65046 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _refine_ls_R_factor_all 0.0482 _refine_ls_R_factor_gt 0.0468 _refine_ls_wR_factor_gt 0.0454 _refine_ls_wR_factor_ref 0.0455 _refine_ls_number_parameters 36 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.2946 _refine_ls_shift/su_mean 0.0323 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt Main 'Main reflections' 0.051 Sat1 '1st-order satellites' 0.065 Sat2 '2nd-order satellites' 0.072 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Na 0.031 0.021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Cu 0.338 1.089 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.009 0.005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_solution '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics '(Diamond 3, Brandenburg, 2004)' _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_subsystem_code _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 Cu Cu1 1 0 0.5 0 0.0038(2) Uiso d . 1 . . O O1 1 0.0493(3) 0 0.2416(3) 0.0091(7) Uiso d . 1 . . Na Na1 2 -0.1512(3) 0.25 0.3832(4) 0.0141(6) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.78832 0.00000 2 0.00000 1.57664 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 Cu1x1 Cu1 x 1 Cu1y1 Cu1 y 1 Cu1z1 Cu1 z 1 Cu1x2 Cu1 x 2 Cu1y2 Cu1 y 2 Cu1z2 Cu1 z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 Na1x1 Na1 x 1 Na1y1 Na1 y 1 Na1z1 Na1 z 1 Na1x2 Na1 x 2 Na1y2 Na1 y 2 Na1z2 Na1 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cu1x1 0 -0.01696(19) Cu1y1 0 0 Cu1z1 0 -0.0291(3) Cu1x2 0 0 Cu1y2 0 -0.0041(10) Cu1z2 0 0 O1x1 0 0.0117(7) O1y1 0.0323(19) 0 O1z1 0 0.0232(8) O1x2 0.0037(12) 0 O1y2 0 0.021(3) O1z2 0.0074(18) 0 Na1x1 -0.0358(5) 0 Na1y1 0 0.1111(9) Na1z1 -0.0233(7) 0 Na1x2 -0.0201(9) 0 Na1y2 0 0.0160(15) Na1z2 -0.0177(12) 0 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_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Cu1 Cu1 . 1_545 yes 2.816(4) 2.763(4) 2.790(2) Cu1 Cu1 . 1_565 yes 2.816(4) 2.764(4) 2.790(2) Cu1 Cu1 . 5_445 yes 4.494(2) 4.217(2) 4.3546(15) Cu1 Cu1 . 5_455 yes 4.494(2) 4.217(2) 4.3543(15) Cu1 Cu1 . 5_545 yes 4.494(2) 4.217(2) 4.3551(15) Cu1 Cu1 . 5_555 yes 4.494(2) 4.217(2) 4.3554(15) Cu1 O1 . 1_545 yes 4.490(11) 4.314(6) 4.376(8) Cu1 O1 . 1_554 yes 4.791(5) 4.599(10) 4.714(9) Cu1 O1 . . yes 1.961(8) 1.841(7) 1.899(8) Cu1 O1 . 1_564 yes 4.791(5) 4.599(9) 4.715(9) Cu1 O1 . 1_565 yes 1.962(8) 1.841(7) 1.898(8) Cu1 O1 . 1_575 yes 4.490(11) 4.314(6) 4.376(8) Cu1 O1 . 5_454 yes 4.878(12) 4.271(12) 4.532(6) Cu1 O1 . 5_455 yes 4.476(18) 4.392(18) 4.427(9) Cu1 O1 . 5_545 yes 5.260(7) 4.908(7) 5.050(8) Cu1 O1 . 5_555 yes 4.391(15) 3.989(16) 4.214(8) Cu1 O1 . 5_565 yes 5.260(7) 4.908(7) 5.051(8) Cu1 O1 . 3_545 yes 4.490(11) 4.314(6) 4.376(8) Cu1 O1 . 3_555 yes 1.961(8) 1.841(7) 1.899(8) Cu1 O1 . 3_556 yes 4.791(5) 4.599(10) 4.715(9) Cu1 O1 . 3_565 yes 1.962(8) 1.841(7) 1.898(8) Cu1 O1 . 3_566 yes 4.791(5) 4.599(9) 4.714(9) Cu1 O1 . 3_575 yes 4.490(11) 4.314(6) 4.377(8) Cu1 O1 . 7_445 yes 5.260(7) 4.908(7) 5.049(8) Cu1 O1 . 7_455 yes 4.391(15) 3.989(16) 4.213(8) Cu1 O1 . 7_465 yes 5.260(7) 4.908(7) 5.049(8) Cu1 O1 . 7_555 yes 4.476(18) 4.392(18) 4.427(9) Cu1 O1 . 7_556 yes 4.878(12) 4.271(12) 4.534(6) Cu1 Na1 . 1_554 yes 5.162(6) 3.084(4) 816.4(11) Cu1 Na1 . 1_564 yes 4.248(8) 3.075(3) 734.9(11) Cu1 Na1 . 1_574 yes 6.972(6) 4.232(5) 1159.5(10) Cu1 Na1 . 1_545 yes 8.515(5) 4.952(7) 1317.8(11) Cu1 Na1 . . yes 4.952(7) 2.902(5) 755.7(13) Cu1 Na1 . 1_565 yes 4.058(5) 2.899(5) 670.3(14) Cu1 Na1 . 1_575 yes 6.861(6) 4.058(5) 1120.9(11) Cu1 Na1 . 5_555 yes 5.181(5) 3.127(4) 770.7(10) Cu1 Na1 . 5_565 yes 4.233(5) 2.641(9) 648.8(10) Cu1 Na1 . 5_575 yes 7.515(6) 4.233(5) 1146.2(9) Cu1 Na1 . 3_555 yes 6.324(5) 3.834(5) 1011.4(11) Cu1 Na1 . 3_565 yes 3.834(5) 2.899(5) 630.0(13) Cu1 Na1 . 3_575 yes 5.922(5) 3.201(10) 863.0(13) Cu1 Na1 . 3_556 yes 6.565(5) 4.172(5) 1055.5(10) Cu1 Na1 . 3_566 yes 4.172(5) 3.075(3) 697.5(11) Cu1 Na1 . 3_576 yes 6.149(5) 3.738(8) 919.1(11) Cu1 Na1 . 7_455 yes 6.564(5) 3.365(4) 995.9(9) Cu1 Na1 . 7_465 yes 3.374(6) 2.641(9) 632.8(10) Cu1 Na1 . 7_475 yes 5.329(5) 3.183(9) 854.5(10) O1 O1 . 1_545 yes 3.008(15) 2.668(14) 2.789(11) O1 O1 . 1_565 yes 3.008(15) 2.668(14) 2.789(11) O1 O1 . 5_445 yes 4.484(16) 4.267(11) 4.355(13) O1 O1 . 5_455 yes 4.484(16) 4.267(11) 4.354(13) O1 O1 . 5_545 yes 4.484(16) 4.267(11) 4.355(13) O1 O1 . 5_555 yes 4.484(16) 4.267(11) 4.355(13) O1 O1 . 3_545 yes 3.862(12) 3.729(13) 3.795(11) O1 O1 . 3_546 yes 4.474(15) 4.116(11) 4.354(13) O1 O1 . 3_555 yes 2.654(14) 2.50(2) 2.575(11) O1 O1 . 3_556 yes 3.39(2) 3.301(17) 3.346(13) O1 O1 . 3_565 yes 3.862(12) 3.729(13) 3.795(11) O1 O1 . 3_566 yes 4.474(15) 4.116(11) 4.353(13) O1 O1 . 7_445 yes 5.051(13) 4.633(13) 4.871(11) O1 O1 . 7_455 yes 5.051(13) 4.633(13) 4.871(11) O1 O1 . 7_546 yes 4.067(12) 3.640(8) 3.783(10) O1 O1 . 7_556 yes 4.067(12) 3.640(8) 3.784(10) O1 Na1 . 1_554 yes 5.444(11) 4.578(14) 952.7(19) O1 Na1 . 1_564 yes 6.169(9) 4.578(14) 1076(2) O1 Na1 . 1_545 yes 6.988(7) 3.507(11) 998(2) O1 Na1 . . yes 3.507(11) 2.230(11) 495(2) O1 Na1 . 1_565 yes 4.620(8) 2.257(12) 695(2) O1 Na1 . 1_575 yes 7.808(8) 4.620(8) 1300.7(18) O1 Na1 . 5_545 yes 6.400(7) 3.709(9) 1003.5(19) O1 Na1 . 5_555 yes 3.709(9) 2.189(7) 542(2) O1 Na1 . 5_565 yes 4.981(8) 2.189(7) 706.7(19) O1 Na1 . 5_575 yes 8.486(8) 4.981(8) 1344.1(18) O1 Na1 . 3_555 yes 5.889(10) 4.193(12) 980(2) O1 Na1 . 3_565 yes 4.693(14) 3.93(2) 841(2) O1 Na1 . 3_575 yes 7.635(9) 4.693(14) 1208(2) O1 Na1 . 3_546 yes 7.933(8) 4.749(8) 1293.3(17) O1 Na1 . 3_556 yes 4.749(8) 2.250(10) 680.0(19) O1 Na1 . 3_566 yes 3.246(9) 2.220(9) 481.1(19) O1 Na1 . 3_576 yes 6.769(7) 3.246(9) 989.6(18) O1 Na1 . 7_455 yes 5.978(8) 3.799(7) 941.6(17) O1 Na1 . 7_465 yes 4.811(7) 3.756(15) 826.8(17) O1 Na1 . 7_475 yes 7.023(8) 4.781(10) 1184.5(18) O1 Na1 . 7_456 yes 6.457(10) 4.480(8) 1062(2) O1 Na1 . 7_466 yes 5.339(14) 4.480(8) 960(2) O1 Na1 . 7_556 yes 6.823(9) 4.625(10) 1091(2) O1 Na1 . 7_566 yes 5.236(11) 4.446(6) 962.3(19) Na1 Na1 . 1_545 yes 4.233(10) 3.059(10) 3.553(7) Na1 Na1 . 1_565 yes 4.233(10) 3.059(10) 3.549(7) Na1 Na1 . 5_445 yes 5.758(7) 4.811(11) 5.444(9) Na1 Na1 . 5_455 yes 4.617(17) 3.639(18) 4.163(9) Na1 Na1 . 5_465 yes 5.758(7) 4.811(11) 5.444(9) Na1 Na1 . 5_545 yes 5.758(7) 4.811(11) 5.444(9) Na1 Na1 . 5_555 yes 4.617(17) 3.639(18) 4.161(9) Na1 Na1 . 5_565 yes 5.758(7) 4.811(11) 5.440(9) Na1 Na1 . 3_556 yes 3.197(9) 2.550(6) 2.982(8) Na1 Na1 . 3_566 yes 3.197(9) 2.550(6) 2.980(8) Na1 Na1 . 7_455 yes 4.534(7) 4.347(9) 4.453(8) Na1 Na1 . 7_456 yes 3.088(9) 3.029(9) 3.064(10) Na1 Na1 . 7_465 yes 4.534(7) 4.347(9) 4.453(8) Na1 Na1 . 7_466 yes 3.088(9) 3.029(9) 3.064(10) data_II _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Cu5 Na8 O10' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 661.6 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'C2/m(0\b0)s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2+x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2-x4 5 1/2+x1,1/2+x2,x3,x4 6 1/2-x1,1/2+x2,-x3,1/2+x4 7 1/2-x1,1/2-x2,-x3,-x4 8 1/2+x1,1/2-x2,x3,1/2-x4 _cell_length_a 8.228(1) _cell_length_b 2.7858(4) _cell_length_c 5.707(1) _cell_angle_alpha 90 _cell_angle_beta 111.718(2) _cell_angle_gamma 90 _cell_volume 121.528 _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_modulation_dimension 1 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1-st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2-nd subsystem' 1 0 0 0 0 0 0 1 0 0 1 0 0 1 0 0 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.80000 0.00000 _jana_cell_commen_t_section_1 0.25 _exptl_crystal_type_of_structure comp _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 9.0229 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 125 _exptl_absorpt_coefficient_mu 22.317 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'X-ray' _diffrn_radiation_wavelength 0.70926 _diffrn_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max ? _diffrn_reflns_limit_index_m_1_min ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 5656 _reflns_number_gt 4523 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0418 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_gt 0.0332 _refine_ls_wR_factor_ref 0.0334 _refine_ls_goodness_of_fit_ref 2.95 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 5656 _refine_ls_number_parameters 107 _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^(F)' _refine_ls_shift/su_max 0.0018 _refine_ls_shift/su_mean 0.0002 _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_special_details ;Dubious amplitudes of some ADP modulations. ; loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt Main 'Main reflections' 0.029 Sat1 '1st-order satellites' 0.045 Sat2 '2nd-order satellites' 0.076 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Na 0.036 0.025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Cu 0.320 1.265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 '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_subsystem_code _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 Cu Cu1 1 0 0.5 0 0.0107 Uani d . 1 . . O O1 1 0.05204 0 0.242277 0.0161 Uani d . 1 . . Na Na1 2 -0.154182 0.25 0.377855 0.0268 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 Cu1 0.012659 0.010929 0.008165 0 0.003339 0 Cu O1 0.023003 0.014862 0.009429 0 0.004993 0 O Na1 0.021659 0.042864 0.016004 0 0.007236 0 Na loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.80000 0.00000 2 0.00000 1.60000 0.00000 3 0.00000 2.40000 0.00000 4 0.00000 3.20000 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 Cu1x1 Cu1 x 1 Cu1y1 Cu1 y 1 Cu1z1 Cu1 z 1 Cu1x2 Cu1 x 2 Cu1y2 Cu1 y 2 Cu1z2 Cu1 z 2 Cu1x3 Cu1 x 3 Cu1y3 Cu1 y 3 Cu1z3 Cu1 z 3 Cu1x4 Cu1 x 4 Cu1y4 Cu1 y 4 Cu1z4 Cu1 z 4 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O1x3 O1 x 3 O1y3 O1 y 3 O1z3 O1 z 3 O1x4 O1 x 4 O1y4 O1 y 4 O1z4 O1 z 4 Na1x1 Na1 x 1 Na1y1 Na1 y 1 Na1z1 Na1 z 1 Na1x2 Na1 x 2 Na1y2 Na1 y 2 Na1z2 Na1 z 2 Na1x3 Na1 x 3 Na1y3 Na1 y 3 Na1z3 Na1 z 3 Na1x4 Na1 x 4 Na1y4 Na1 y 4 Na1z4 Na1 z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cu1x1 0 -0.0143 Cu1y1 0 0 Cu1z1 0 -0.0286 Cu1x2 0 0 Cu1y2 0 -0.0062 Cu1z2 0 0 Cu1x3 0 0.0042 Cu1y3 0 0 Cu1z3 0 0.0027 Cu1x4 0 0 Cu1y4 0 -0.0014 Cu1z4 0 0 O1x1 0 0.0119 O1y1 0.0239 0 O1z1 0 0.0243 O1x2 -0.0061 0 O1y2 0 0.0204 O1z2 -0.0075 0 O1x3 0 0.0076 O1y3 -0.0082 0 O1z3 0 0.0043 O1x4 0.0013 0 O1y4 0 0.0048 O1z4 0.0003 0 Na1x1 -0.0364 0 Na1y1 0 0.0985 Na1z1 -0.0256 0 Na1x2 -0.0082 0 Na1y2 0 -0.0018 Na1z2 -0.0097 0 Na1x3 0.0042 0 Na1y3 0 -0.0179 Na1z3 -0.0007 0 Na1x4 0.0024 0 Na1y4 0 0 Na1z4 0.0004 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 Cu1U111 Cu1 U11 1 Cu1U221 Cu1 U22 1 Cu1U331 Cu1 U33 1 Cu1U121 Cu1 U12 1 Cu1U131 Cu1 U13 1 Cu1U231 Cu1 U23 1 Cu1U112 Cu1 U11 2 Cu1U222 Cu1 U22 2 Cu1U332 Cu1 U33 2 Cu1U122 Cu1 U12 2 Cu1U132 Cu1 U13 2 Cu1U232 Cu1 U23 2 Cu1U113 Cu1 U11 3 Cu1U223 Cu1 U22 3 Cu1U333 Cu1 U33 3 Cu1U123 Cu1 U12 3 Cu1U133 Cu1 U13 3 Cu1U233 Cu1 U23 3 Cu1U114 Cu1 U11 4 Cu1U224 Cu1 U22 4 Cu1U334 Cu1 U33 4 Cu1U124 Cu1 U12 4 Cu1U134 Cu1 U13 4 Cu1U234 Cu1 U23 4 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O1U112 O1 U11 2 O1U222 O1 U22 2 O1U332 O1 U33 2 O1U122 O1 U12 2 O1U132 O1 U13 2 O1U232 O1 U23 2 O1U113 O1 U11 3 O1U223 O1 U22 3 O1U333 O1 U33 3 O1U123 O1 U12 3 O1U133 O1 U13 3 O1U233 O1 U23 3 O1U114 O1 U11 4 O1U224 O1 U22 4 O1U334 O1 U33 4 O1U124 O1 U12 4 O1U134 O1 U13 4 O1U234 O1 U23 4 Na1U111 Na1 U11 1 Na1U221 Na1 U22 1 Na1U331 Na1 U33 1 Na1U121 Na1 U12 1 Na1U131 Na1 U13 1 Na1U231 Na1 U23 1 Na1U112 Na1 U11 2 Na1U222 Na1 U22 2 Na1U332 Na1 U33 2 Na1U122 Na1 U12 2 Na1U132 Na1 U13 2 Na1U232 Na1 U23 2 Na1U113 Na1 U11 3 Na1U223 Na1 U22 3 Na1U333 Na1 U33 3 Na1U123 Na1 U12 3 Na1U133 Na1 U13 3 Na1U233 Na1 U23 3 Na1U114 Na1 U11 4 Na1U224 Na1 U22 4 Na1U334 Na1 U33 4 Na1U124 Na1 U12 4 Na1U134 Na1 U13 4 Na1U234 Na1 U23 4 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Cu1U111 0 0 Cu1U221 0 0 Cu1U331 0 0 Cu1U121 -0.002292 0 Cu1U131 0 0 Cu1U231 -0.001951 0 Cu1U112 -0.000938 0 Cu1U222 -0.001233 0 Cu1U332 -0.000409 0 Cu1U122 0 0 Cu1U132 0.000089 0 Cu1U232 0 0 Cu1U113 0 0 Cu1U223 0 0 Cu1U333 0 0 Cu1U123 0.001153 0 Cu1U133 0 0 Cu1U233 0.001033 0 Cu1U114 -0.00367 0 Cu1U224 -0.00013 0 Cu1U334 -0.001985 0 Cu1U124 0 0 Cu1U134 -0.001894 0 Cu1U234 0 0 O1U111 0 -0.007726 O1U221 0 -0.001137 O1U331 0 0.000357 O1U121 0.004968 0 O1U131 0 -0.000565 O1U231 0.002039 0 O1U112 0.000177 0 O1U222 0.005123 0 O1U332 -0.00091 0 O1U122 0 -0.000235 O1U132 0.000452 0 O1U232 0 0.000425 O1U113 0 -0.000164 O1U223 0 -0.000637 O1U333 0 -0.000686 O1U123 0.003843 0 O1U133 0 -0.000386 O1U233 0.000288 0 O1U114 -0.001578 0 O1U224 0.002843 0 O1U334 0.001428 0 O1U124 0 0.000814 O1U134 0.000707 0 O1U234 0 -0.00006 Na1U111 0.005322 0 Na1U221 0.035756 0 Na1U331 0.002385 0 Na1U121 0 0.019492 Na1U131 0.001318 0 Na1U231 0 0.008364 Na1U112 -0.004723 0 Na1U222 0.001838 0 Na1U332 0.00038 0 Na1U122 0 0.018063 Na1U132 -0.000804 0 Na1U232 0 0.009998 Na1U113 -0.011063 0 Na1U223 -0.022437 0 Na1U333 0.004784 0 Na1U123 0 0.008346 Na1U133 -0.002286 0 Na1U233 0 0.006811 Na1U114 0.000236 0 Na1U224 -0.015349 0 Na1U334 -0.004909 0 Na1U124 0 -619.6094 Na1U134 -0.001531 0 Na1U234 0 -6.237483 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_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Cu1 Cu1 . 1_545 yes 2.8181 2.7577 2.7895 Cu1 Cu1 . 1_565 yes 2.8181 2.7577 2.7895 Cu1 O1 . . yes 1.9298 1.8579 1.8991 Cu1 O1 . 1_565 yes 1.9298 1.8579 1.8991 Cu1 Na1 . 1_564 yes 4.1968 3.0599 17.5745 Cu1 Na1 . . yes 5.1372 3.2115 20.3621 Cu1 Na1 . 1_565 yes 3.776 2.8961 15.7315 Cu1 Na1 . 5_555 yes 5.1985 3.2528 20.5305 Cu1 Na1 . 5_565 yes 3.3056 2.738 15.6325 # Cu1 O11 . . yes 1.9504 1.8332 1.9004 # Cu1 O11 . 1_565 yes 1.9504 1.8332 1.9004 # Cu1 Na11 . 1_565 yes 3.8568 2.8958 16.2516 # Cu1 Na11 . 1_575 yes 4.7487 3.0749 19.3148 # Cu1 Na11 . 1_566 yes 4.1987 3.1054 18.0009 # Cu1 Na11 . 5_465 yes 3.4583 2.8067 15.6102 # Cu1 Na11 . 5_475 yes 5.1377 3.2627 19.4405 O1 O1 . 1_545 yes 2.8845 2.709 2.7886 O1 O1 . 1_565 yes 2.8845 2.709 2.7886 O1 Na1 . . yes 3.6968 2.2948 13.4019 O1 Na1 . 1_565 yes 4.3988 2.3242 15.5059 O1 Na1 . 5_555 yes 3.7564 2.2962 14.3695 O1 Na1 . 5_565 yes 3.8109 2.2962 15.8104 # O1 O11 . . yes 2.654 2.5176 2.5776 # O1 O11 . 1_556 yes 3.3886 3.3482 3.3653 # O1 Na11 . 1_556 yes 4.8118 2.3551 18.6881 # O1 Na11 . 1_566 yes 2.3551 2.2979 11.6155 # O1 Na11 . 1_576 yes 5.4042 3.0006 21.7372 Na1 Na1 . 1_545 yes 3.9071 3.0793 3.4932 Na1 Na1 . 1_565 yes 3.9071 3.0793 3.4932 # Na1 O11 . 1_556 yes 2.4236 2.2772 9.3842 # Na1 O11 . 1_566 yes 3.6216 2.3301 10.7287 # Na1 Na11 . 1_556 yes 3.1618 2.7945 2.9994 # Na1 Na11 . 1_566 yes 3.1618 2.7945 2.9994 # Na1 Na11 . 5_456 yes 3.1095 2.9911 3.0505 # Na1 Na11 . 5_466 yes 3.1095 2.9911 3.0505 # O11 O11 . 1_545 yes 3 2.6948 2.792 # O11 O11 . 1_565 yes 3 2.6948 2.792 # O11 Na11 . . yes 4.7373 2.5664 19.025 # O11 Na11 . 1_565 yes 2.5664 2.3115 11.9068 # O11 Na11 . 1_575 yes 5.5575 3.1755 22.0161 # O11 Na11 . 5_455 yes 5.1699 2.7714 19.4868 # O11 Na11 . 5_465 yes 2.7714 2.2831 12.0532 # Na11 Na11 . 1_545 yes 3.8669 3.0733 3.4961 # Na11 Na11 . 1_565 yes 3.8669 3.0733 3.4961 data_III _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Cu1 Na1.61689 O2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 661.6 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'C2/m(0\b0)s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2+x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2-x4 5 1/2+x1,1/2+x2,x3,x4 6 1/2-x1,1/2+x2,-x3,1/2+x4 7 1/2-x1,1/2-x2,-x3,-x4 8 1/2+x1,1/2-x2,x3,1/2-x4 _cell_length_a 8.23682(15) _cell_length_b 2.79269(4) _cell_length_c 5.71224(10) _cell_angle_alpha 90 _cell_angle_beta 111.6696(9) _cell_angle_gamma 90 _cell_volume 122.112(5) _cell_formula_units_Z 2 _cell_measurement_temperature ? _cell_modulation_dimension 1 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1-st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2-nd subsystem' 1 0 0 0 0 0 0 1 0 0 1 0 0 1 0 0 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.80844(3) 0.00000 _exptl_crystal_type_of_structure comp _exptl_crystal_density_diffrn 8.9944 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 126 _exptl_absorpt_coefficient_mu 32.162 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'X-ray' _diffrn_radiation_wavelength 1.54059 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _refine_ls_R_factor_all 0.0556 _refine_ls_R_factor_gt 0.0546 _refine_ls_wR_factor_gt 0.0589 _refine_ls_wR_factor_ref 0.0589 _refine_ls_number_parameters 37 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.0489 _refine_ls_shift/su_mean 0.0098 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt Main 'Main reflections' 0.051 Sat1 '1st-order satellites' 0.065 Sat2 '2nd-order satellites' 0.072 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Na 0.135 0.124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Cu -1.965 0.589 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.049 0.032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _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_subsystem_code _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 Cu Cu1 1 0 0.5 0 0.0024(4) Uiso d . 1 . . O O1 1 0.0526(3) 0 0.2465(5) 0.0208(10) Uiso d . 1 . . Na Na1 2 -0.1566(4) 0.25 0.3717(5) 0.0183(9) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.80844 0.00000 2 0.00000 1.61688 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 Cu1x1 Cu1 x 1 Cu1y1 Cu1 y 1 Cu1z1 Cu1 z 1 Cu1x2 Cu1 x 2 Cu1y2 Cu1 y 2 Cu1z2 Cu1 z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 Na1x1 Na1 x 1 Na1y1 Na1 y 1 Na1z1 Na1 z 1 Na1x2 Na1 x 2 Na1y2 Na1 y 2 Na1z2 Na1 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cu1x1 0 -0.0182(3) Cu1y1 0 0 Cu1z1 0 -0.0309(4) Cu1x2 0 0 Cu1y2 0 -0.0023(13) Cu1z2 0 0 O1x1 0 0.0037(9) O1y1 0.022(2) 0 O1z1 0 0.0180(11) O1x2 -0.0037(14) 0 O1y2 0 0.010(4) O1z2 0.007(2) 0 Na1x1 -0.0396(5) 0 Na1y1 0 0.1009(12) Na1z1 -0.0332(9) 0 Na1x2 -0.0210(9) 0 Na1y2 0 0.003(2) Na1z2 -0.0190(15) 0 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_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Cu1 Cu1 . 1_545 yes 2.812(4) 2.781(4) 2.797(3) Cu1 Cu1 . 1_565 yes 2.812(4) 2.781(4) 2.796(3) Cu1 O1 . . yes 1.982(10) 1.857(12) 1.919(10) Cu1 O1 . 1_565 yes 1.982(10) 1.857(12) 1.918(10) Cu1 O1 . 3_555 yes 1.982(10) 1.857(12) 1.919(10) Cu1 O1 . 3_565 yes 1.982(10) 1.857(12) 1.918(10) Cu1 Na1 . . yes 4.854(7) 2.876(8) 376.3(8) Cu1 Na1 . 1_565 yes 4.020(9) 2.876(8) 331.7(8) Cu1 Na1 . 5_565 yes 3.927(6) 2.548(10) 318.7(6) Cu1 Na1 . 3_565 yes 3.805(7) 2.876(8) 312.9(8) Cu1 Na1 . 7_465 yes 3.366(6) 2.548(10) 313.0(6) O1 O1 . 1_545 yes 2.915(16) 2.733(16) 2.795(13) O1 O1 . 1_565 yes 2.915(16) 2.733(16) 2.794(13) O1 O1 . 3_555 yes 2.711(18) 2.54(3) 2.625(14) O1 Na1 . . yes 3.384(12) 2.175(13) 248.1(14) O1 Na1 . 1_565 yes 4.592(10) 2.214(14) 345.2(13) O1 Na1 . 5_555 yes 3.710(11) 2.147(9) 266.2(12) O1 Na1 . 5_565 yes 4.741(9) 2.147(9) 346.0(12) O1 Na1 . 3_556 yes 4.689(9) 2.231(13) 339.6(12) O1 Na1 . 3_566 yes 3.264(11) 2.210(12) 243.6(12) Na1 Na1 . 3_556 yes 3.228(10) 2.656(7) 3.038(9) Na1 Na1 . 3_566 yes 3.228(10) 2.656(7) 3.036(9)