Novel Tailormade Bi4MO4(PO4)2 Structural Type (M = Mg, Zn)
Diana Endara; Marie Colmont; Marielle Huvé; Grégory Tricot; Laurent Carpentier; Olivier Mentré; Inorganic Chemistry 51 (2012) 4438–4447; doi:10.1021/ic201572y

data_4328875
_publ_section_title
;
 Novel Tailormade Bi4MO4(PO4)2 Structural Type (M = Mg, Zn)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4438
_journal_page_last               4447
_journal_paper_doi               10.1021/ic201572y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Bi4 O12 P2 Zn'
_chemical_formula_weight         1155.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.892(4)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   33.5044(3)
_cell_length_b                   10.8211(9)
_cell_length_c                   27.6486(2)
_cell_measurement_temperature    293
_cell_volume                     8510.9(8)
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.00
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_theta_full        36.28
_diffrn_reflns_theta_max         36.28
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    68.531
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    7.2103
_exptl_crystal_description       needle
_exptl_crystal_F_000             15609
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         10.73
_refine_diff_density_min         -5.37
_refine_ls_extinction_coef       304(5)
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.35
_refine_ls_goodness_of_fit_ref   1.75
_refine_ls_number_parameters     432
_refine_ls_number_reflns         20533
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.0294
_refine_ls_shift/su_mean         0.0026
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                14481
_reflns_number_total             20533
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic201572y_si_001_2.cif
_cod_data_source_block           (II)
_cod_original_formula_sum        'Bi4 O12 P2 Zn1'
_cod_database_code               4328875