Manganese antimony diselenide iodide, MnSbSe~2~I
Tougait, Olivier; Ibers, James A.; Mar, Arthur; Acta Crystallographica Section C 59 (2003) i77–i78; doi:10.1107/S0108270103014082

data_2013470
_publ_section_title
;
 Manganese antimony diselenide iodide, MnSbSe~2~I
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i77
_journal_page_last               i78
_journal_paper_doi               10.1107/S0108270103014082
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Mn Sb Se2 I'
_chemical_formula_structural     'Mn Sb Se2 I'
_chemical_formula_sum            'I Mn Sb Se2'
_chemical_formula_weight         461.51
_chemical_name_common            'manganese antimony diselenide iodide'
_chemical_name_systematic        'manganese antimony diselenide iodide'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.319(3)
_cell_length_b                   4.0359(8)
_cell_length_c                   10.105(2)
_cell_measurement_reflns_used    2097
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      3.06
_cell_volume                     543.1(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'SHELXTL 5.1'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '0.3\% \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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2404
_diffrn_reflns_theta_full        28.61
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    26.213
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XP in SHELXTL (Sheldrick, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.016
_refine_diff_density_max         2.111
_refine_diff_density_min         -1.633
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.373
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0264
_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^)+(0.04Fo^2^)^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                709
_reflns_number_total             737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1033.cif
_cod_data_source_block           I
_cod_original_cell_volume        543.08(19)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2013470
_cod_database_fobs_code          2013470