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_1562272
_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            'Cl2 Mn4 O7 Si Te'
_chemical_formula_weight         558.35
_chemical_name_common            Mn4TeSiO7Cl2
_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                 94.1590(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.49434(7)
_cell_length_b                   6.44184(9)
_cell_length_c                   12.60451(18)
_cell_measurement_reflns_used    11569
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.4370
_cell_measurement_theta_min      3.5530
_cell_volume                     444.945(11)
_computing_cell_refinement
;
'Wed Feb 26 10:47:39 2014'
;
_computing_data_collection
;
'Wed Feb 26 10:47:39 2014'
;
_computing_data_reduction
;
'Wed Feb 26 10:47:39 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 0.999
_diffrn_measured_fraction_theta_max 0.992
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29693
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         45.62
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    9.500
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Wed Feb 26 10:47:39 2014'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.2326
_exptl_crystal_size_mid          0.1719
_exptl_crystal_size_min          0.0205
_refine_diff_density_max         2.619
_refine_diff_density_min         -3.254
_refine_diff_density_rms         0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0340
_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          0.0815
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                3457
_reflns_number_total             3968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-218-6.cif
_cod_data_source_block           2
_cod_original_cell_volume        444.945(10)
_cod_database_code               1562272