Two isostructural layered oxohalide compounds containing Mn2+, Te4+ and Si4+; crystal structure and magnetic susceptibility
Zimmermann, Iwan; Kremer, Reinhard K.; Johnsson, Mats; Journal of Solid State Chemistry 218 (2014) 6–9; doi:10.1016/j.jssc.2014.05.027

data_1562271
_publ_section_title
;
 Two isostructural layered oxohalide compounds containing Mn2+, Te4+ and
 Si4+; crystal structure and magnetic susceptibility
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              6
_journal_page_last               9
_journal_paper_doi               10.1016/j.jssc.2014.05.027
_journal_volume                  218
_journal_year                    2014
_chemical_formula_sum            'Br2 Mn4 O7 Si Te'
_chemical_formula_weight         647.27
_chemical_name_common            Mn4TeSiO7Br2
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.559(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.5463(3)
_cell_length_b                   6.4893(4)
_cell_length_c                   12.8709(7)
_cell_measurement_reflns_used    2564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.2140
_cell_measurement_theta_min      3.5101
_cell_volume                     462.35(5)
_computing_cell_refinement
;
'Mon Feb 24 16:45:03 2014'
;
_computing_data_collection
;
'Mon Feb 24 16:45:03 2014'
;
_computing_data_reduction
;
'Mon Feb 24 16:45:03 2014'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4223
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.26
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    17.208
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.201
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Mon Feb 24 16:45:03 2014'
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.1708
_exptl_crystal_size_mid          0.0782
_exptl_crystal_size_min          0.0113
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0501P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                1320
_reflns_number_total             1616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-218-6.cif
_cod_data_source_block           1
_cod_original_cell_volume        462.35(4)
_cod_database_code               1562271