Synthesis and characterization of a series of transition metal oxychlorides: MBi(SeO<sub>3</sub>)<sub>2</sub>(H<sub>2</sub>O)Cl (M = Co, Ni, Cu).
Geng, Lei; Wang, Hao; Li, Qiang; Lu, Hong-Yan; Li, Guo-Bao; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13466–13471; doi:10.1039/c8dt02354a

data_7047370
_publ_section_title
;
 Synthesis and characterization of a series of transition metal
 oxychlorides: MBi(SeO<sub>3</sub>)<sub>2</sub>(H<sub>2</sub>O)Cl (M = Co,
 Ni, Cu).
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13466
_journal_page_last               13471
_journal_paper_doi               10.1039/c8dt02354a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'Bi Cl Co H2 O7 Se2'
_chemical_formula_weight         575.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-08 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.0563(5)
_cell_length_b                   7.5815(2)
_cell_length_c                   14.9961(5)
_cell_measurement_reflns_used    985
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.044
_cell_measurement_theta_min      5.797
_cell_volume                     1598.10(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46635
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.898
_exptl_absorpt_coefficient_mu    33.508
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    4.782
_exptl_crystal_description       plate-shaped
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.035
_exptl_transmission_factor_min   0.003
_refine_diff_density_max         0.693
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.00230(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0122
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+3.1502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0304
_refine_ls_wR_factor_ref         0.0307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1771
_reflns_number_total             1839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02354a2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7047370--7047372.cif.'
_cod_database_code               7047370
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.057
_shelx_estimated_absorpt_t_max   0.134
_shelx_res_checksum              39187