Bi3+/M2+Oxyphosphate: A Continuous Series of Polycationic Species from the 1D Single Chain to the 2D Planes. Part 2: Crystal Structure of Three Original Structural Types Showing a Combination of New Ribbonlike Polycations
Colmont, Marie; Huvé, Marielle; Mentré, Olivier; Inorganic Chemistry 45 (2006) 6612–6621; doi:10.1021/ic060343j

data_4332414
_publ_section_title
;
 Bi3+/M2+Oxyphosphate: A Continuous Series of Polycationic Species from
 the 1D Single Chain to the 2D Planes. Part 2:&#x00A0; Crystal Structure
 of Three Original Structural Types Showing a Combination of New
 Ribbonlike Polycations
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6612
_journal_page_last               6621
_journal_paper_doi               10.1021/ic060343j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Bi5.6 Cu2.07 O18 P3'
_chemical_formula_weight         1682.73
_chemical_name_common            'bismuth cupper oxide phosphate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.02
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5915
_cell_length_b                   5.3227
_cell_length_c                   24.7403
_cell_volume                     1526.187
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_sigmaI/netI    0.1281
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5700
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    67.80
_exptl_absorpt_correction_T_max  0.27755
_exptl_absorpt_correction_T_min  0.01105
_exptl_crystal_density_diffrn    7.342
_exptl_crystal_description
;
0.00  1.00   0.00     0.100 
0.00  -1.00  0.00     0.100 
1.00   0.00  0.00     0.010
-1.00   0.00  0.00     0.010 
0.00   0.00  1.00     0.017 
0.00   0.00  -1.00     0.017 
1.00  -1.00  -7.00     0.055
;
_exptl_crystal_F_000             2923
_exptl_crystal_size_max          green
_exptl_crystal_size_mid          Gaussian
_exptl_crystal_size_min          XPREP
_refine_diff_density_max         11.78
_refine_diff_density_min         -8.37
_refine_ls_extinction_coef       0.0066(15)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.55
_refine_ls_goodness_of_fit_ref   1.34
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2053
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.0293
_refine_ls_shift/su_mean         0.0016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                1240
_reflns_number_total             2053
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic060343jsup2.cif
_cod_data_source_block           (I)
_cod_database_code               4332414