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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 # # # ################################################################################ #======================================================================= data_(I) #======================================================================= _audit_creation_method 'Jana2000 Version : 14/04/2005' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_name_full 'Journal of the American Chemical Society' _journal_year 2006 _journal_volume 128 _journal_page_first 10857 _journal_page_last 10867 _journal_paper_doi https://dx.doi.org/10.1021/ja0631091 #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name 'Mentre, Olivier' _publ_contact_author_address ;Laboratoire de cristallochimie et physicochimie du solide de Lille UMR CNRS No. 8012 - ENSCL BP 108 - 59650 Villeneuve d'Ascq France ; _publ_contact_author_email mentre@ensc-lille.fr _publ_contact_author_fax ? _publ_contact_author_phone ? #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ;Structural Features of the Modulated BiCu~2~(P~1-x~V~x~)O~6~ Solid Solution; 4-D Treatment of x=0.87 Compound and Magnetic Spin-Gap to Gapless Transition in New Cu^2+^ Two-Leg Ladder Systems ; loop_ _publ_author_name _publ_author_address 'Mentre, Olivier' ;Laboratoire de cristallochimie et physicochimie du solide de Lille UMR CNRS No. 8012 - ENSCL BP 108 - 59650 Villeneuve d'Ascq France ; 'Ketatni, El Mostafa' ;Laboratoire d'Electrochimie et chimie des materiaux Faculte des Sciences et Techniques BP 523 Beni Mellal Morocco ; 'Colmont, Marie' ;Laboratoire de cristallochimie et physicochimie du solide de Lille UMR CNRS No. 8012 - ENSCL BP 108 - 59650 Villeneuve d'Ascq France ; 'Huve, Marielle' ;Laboratoire de cristallochimie et physicochimie du solide de Lille UMR CNRS No. 8012 - ENSCL BP 108 - 59650 Villeneuve d'Ascq France ; 'Abraham, Francis' ;Laboratoire de cristallochimie et physicochimie du solide de Lille UMR CNRS No. 8012 - ENSCL BP 108 - 59650 Villeneuve d'Ascq France ; 'Petricek, Vaclav' ;Institute of Physics Academy of Sciences of the Czech Republic 18221 Praha Czech Republic ; #======================================================================= # 4. TEXT _publ_section_references ; Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. Petricek, V., Dusek, M. & Palatinus L. (2000). Jana2000. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. ; #======================================================================= # 5. CHEMICAL DATA _chemical_formula_sum 'Bi1 Cu2 O6 P0.12 V0.88' _chemical_formula_weight 480.6 _chemical_melting_point ? _chemical_compound_source ? #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system orthorhombic _space_group_ssg_name 'Xbmm(0\b0)s00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,1/2+x2,x3,1/2+x4 3 x1,x2,-x3,x4 4 -x1,1/2+x2,-x3,1/2+x4 5 -x1,-x2,-x3,-x4 6 x1,1/2-x2,-x3,1/2-x4 7 -x1,-x2,x3,-x4 8 x1,1/2-x2,x3,1/2-x4 9 1/2+x1,x2,1/2+x3,1/2+x4 10 1/2-x1,1/2+x2,1/2+x3,x4 11 1/2+x1,x2,1/2-x3,1/2+x4 12 1/2-x1,1/2+x2,1/2-x3,x4 13 1/2-x1,-x2,1/2-x3,1/2-x4 14 1/2+x1,1/2-x2,1/2-x3,-x4 15 1/2-x1,-x2,1/2+x3,1/2-x4 16 1/2+x1,1/2-x2,1/2+x3,-x4 _cell_length_a 12.379(3) _cell_length_b 5.2344(9) _cell_length_c 7.8270(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 507.1838 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.268(3) 0.00000 _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 6.2921 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 844 _exptl_absorpt_coefficient_mu ? _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number 3938 _diffrn_reflns_theta_min 1.95 _diffrn_reflns_theta_max 50.28 _diffrn_reflns_theta_full 13.84 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.95 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_unetI/netI 0.0413 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 1093 _reflns_number_gt 858 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0526 _refine_ls_wR_factor_gt 0.0600 _refine_ls_R_factor_all 0.0643 _refine_ls_wR_factor_ref 0.0622 _refine_ls_goodness_of_fit_ref 2.76 _refine_ls_goodness_of_fit_gt 3.03 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 1093 _refine_ls_number_parameters 54 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0220 _refine_ls_shift/su_mean 0.0044 _refine_diff_density_max 5.09 _refine_diff_density_min -5.90 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.160586 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' V 0.301 0.529 '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' Bi -4.108 10.257 '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)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS _refine_special_details ;WARNING: The original CIF contains modulation parameters for symmetry equivalent atoms. They have been commented. ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Bi Bi 0.39792(6) 0.75 1 Uani 0.0181(2) 4 1 d . . . Cu Cu 0.57645(13) 0.75 1.3084(2) Uani 0.0199(4) 8 1 d . . . O1 O 0.5 0 0.1691(9) Uani 0.017(2) 8 1 d . . . V1a V 0.6872(18) 0.25 0.5 Uani 0.0200(14) 4 0.4641 d . . . P1a P 0.6872(18) 0.25 0.5 Uani 0.0200(14) 4 0.0693 d . . . O11a O 0.7665(18) 0.25 0.32266 Uiso 0.062(6) 8 0.5334 d . . . O13a O 0.6079(18) 0.515177 0.5 Uiso 0.035(4) 8 0.5334 d . . . V2a V 0.692(4) 0.245(9) 0.5 Uani 0.0200(14) 4 0.4059 d . . . P2a P 0.692(4) 0.245(9) 0.5 Uani 0.0200(14) 4 0.0607 d . . . O21a O 0.830(4) 0.245(9) 0.5 Uiso 0.039(9) 4 0.4666 d . . . O22a O 0.647(4) -0.070(9) 0.5 Uiso 0.012(6) 8 0.2333 d . . . O23a O 0.647(4) 0.389(9) 0.32266 Uiso 0.029(5) 16 0.2333 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Bi Bi 0.0175(4) 0.0155(4) 0.0214(4) 0 0 0 Cu Cu 0.0226(8) 0.0175(7) 0.0198(8) 0 -0.0032(6) 0 O1 O 0.026(4) 0.005(3) 0.019(4) -0.004(3) 0 0 V1a V 0.0099(18) 0.019(2) 0.031(3) 0 0 0 P1a P 0.0099(18) 0.019(2) 0.031(3) 0 0 0 V2a V 0.0099(18) 0.031(3) 0.019(2) 0.004(6) 0 0 P2a P 0.0099(18) 0.031(3) 0.019(2) 0.004(6) 0 0 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 0.26800 0.00000 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id V1ao1 V1a 1 P1ao1 P1a 1 O11ao1 O11a 1 # O12ao1 O12a 1 O13ao1 O13a 1 # O14ao1 O14a 1 V2ao1 V2a 1 P2ao1 P2a 1 O21ao1 O21a 1 O22ao1 O22a 1 O23ao1 O23a 1 # O24ao1 O24a 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin V1ao1 0 0.4927 P1ao1 0 0.4927 O11ao1 0 0.4927 # O12ao1 0 0.4927 O13ao1 0 0.4927 # O14ao1 0 0.4927 V2ao1 -0.1742 -0.2411 P2ao1 -0.1742 -0.2411 O21ao1 -0.1742 -0.2411 O22ao1 -0.1742 -0.2411 O23ao1 -0.1742 -0.2411 # O24ao1 -0.1742 -0.2411 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 Bix1 Bi x 1 Biy1 Bi y 1 Biz1 Bi z 1 Cux1 Cu x 1 Cuy1 Cu y 1 Cuz1 Cu z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 V1ax1 V1a x 1 V1ay1 V1a y 1 V1az1 V1a z 1 P1ax1 P1a x 1 P1ay1 P1a y 1 P1az1 P1a z 1 O11ax1 O11a x 1 O11ay1 O11a y 1 O11az1 O11a z 1 # O12ax1 O12a x 1 # O12ay1 O12a y 1 # O12az1 O12a z 1 O13ax1 O13a x 1 O13ay1 O13a y 1 O13az1 O13a z 1 # O14ax1 O14a x 1 # O14ay1 O14a y 1 # O14az1 O14a z 1 V2ax1 V2a x 1 V2ay1 V2a y 1 V2az1 V2a z 1 P2ax1 P2a x 1 P2ay1 P2a y 1 P2az1 P2a z 1 O21ax1 O21a x 1 O21ay1 O21a y 1 O21az1 O21a z 1 O22ax1 O22a x 1 O22ay1 O22a y 1 O22az1 O22a z 1 O23ax1 O23a x 1 O23ay1 O23a y 1 O23az1 O23a z 1 # O24ax1 O24a x 1 # O24ay1 O24a y 1 # O24az1 O24a z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Bix1 0 0.01584(8) Biy1 0.02068(16) 0 Biz1 0 0 Cux1 0 0.00556(18) Cuy1 -0.0155(3) 0 Cuz1 0 0.0111(3) O1x1 0 0.0175(9) O1y1 0 0.0010(16) O1z1 0.0028(14) 0 V1ax1 0 0.001(3) V1ay1 -0.039(3) 0 V1az1 0 0 P1ax1 0 0.001(3) P1ay1 -0.039(3) 0 P1az1 0 0 O11ax1 0 0.001(3) O11ay1 -0.031(4) 0 O11az1 0 0 # O12ax1 0 0.001(3) # O12ay1 -0.031(4) 0 # O12az1 0 0 O13ax1 -0.0049(15) 0.001(3) O13ay1 -0.048(4) 0 O13az1 0 0 # O14ax1 0.0049(15) 0.001(3) # O14ay1 -0.048(4) 0 # O14az1 0 0 V2ax1 -0.005(4) 0.000(4) V2ay1 -0.034(7) -0.012(9) V2az1 0 0 P2ax1 -0.005(4) 0.000(4) P2ay1 -0.034(7) -0.012(9) P2az1 0 0 O21ax1 -0.005(4) 0.000(4) O21ay1 0.018(9) 0.041(11) O21az1 0 0 O22ax1 0.017(4) 0.022(5) O22ay1 -0.051(7) -0.030(10) O22az1 0 0 O23ax1 -0.014(4) -0.009(4) O23ay1 -0.051(7) -0.030(10) O23az1 0 0 # O24ax1 -0.014(4) -0.009(4) # O24ay1 -0.051(7) -0.030(10) # O24az1 0 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 BiU111 Bi U11 1 BiU221 Bi U22 1 BiU331 Bi U33 1 BiU121 Bi U12 1 BiU131 Bi U13 1 BiU231 Bi U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin BiU111 0 -0.0045(5) BiU221 0 0.0015(4) BiU331 0 -0.0035(6) BiU121 -0.0015(4) 0 BiU131 0 0 BiU231 0 0 #======================================================================= # 10. MOLECULAR GEOMETRY 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_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Cu Cu . 2_645 3.233(2) 3.146(2) 3.319(2) yes Cu Cu . 2_655 3.233(2) 3.146(2) 3.319(2) yes Cu Cu . 6_568 2.997(3) 2.824(4) 3.173(4) yes #=======================================================================