Crystal Structure, Physical Properties, and Electronic and Magnetic Structure of the Spin S = (5)/2 Zigzag Chain Compound Bi2Fe(SeO3)2OCl3.
Berdonosov, Peter S.; Kuznetsova, Elena S.; Dolgikh, Valery A.; Sobolev, Alexei V.; Presniakov, Igor A.; Olenev, Andrei V.; Rahaman, Badiur; Saha-Dasgupta, Tanusri; Zakharov, Konstantin V.; Zvereva, Elena A.; Volkova, Olga S.; Vasiliev, Alexander N.; Inorganic chemistry 53 (2014) 5830–5838; doi:10.1021/ic500706f

data_4338416
_publ_section_title
;
 Crystal Structure, Physical Properties, and Electronic and Magnetic
 Structure of the Spin S = (5)/2 Zigzag Chain Compound Bi2Fe(SeO3)2OCl3.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5830
_journal_page_last               5838
_journal_paper_doi               10.1021/ic500706f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Bi2 Cl3 Fe O7 Se2'
_chemical_formula_weight         850.08
_chemical_name_systematic        'dibismuth iron diselenite oxo trichloride'
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.090(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5703(18)
_cell_length_b                   7.1374(15)
_cell_length_c                   8.6043(19)
_cell_measurement_temperature    90(2)
_cell_volume                     503.08(19)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5393
_diffrn_reflns_theta_full        27.31
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    44.355
_exptl_absorpt_correction_T_max  0.6654
_exptl_absorpt_correction_T_min  0.0409
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    5.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.111
_refine_diff_density_min         -3.543
_refine_diff_density_rms         0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1214
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                980
_reflns_number_total             1214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500706f_si_001.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 4338416.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4338416