Crystal structure of hexakis(dimethyl sulfoxide-κ<i>O</i>)manganese(II) tetraiodide
Haque, Md Azimul; Davaasuren, Bambar; Rothenberger, Alexander; Wu, Tom; Acta Crystallographica Section E 72 (2016) 1791–1793; doi:10.1107/S2056989016017904

data_2241946
_publ_section_title
;
 Crystal structure of hexakis(dimethyl sulfoxide-\k<i>O</i>)manganese(II)
 tetraiodide
;
_journal_coeditor_code           WM5337
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1791
_journal_page_last               1793
_journal_paper_doi               10.1107/S2056989016017904
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Mn (C2 H6 O S)6] I4'
_chemical_formula_moiety         'C12 H36 Mn O6 S6 2+, I4 2-'
_chemical_formula_sum            'C12 H36 I4 Mn O6 S6'
_chemical_formula_weight         1031.31
_chemical_name_systematic
;
Hexakis(dimethyl sulfoxide-\k<i>O</i>)manganese(II)
tetraiodide
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.8702(10)
_cell_length_b                   11.8702(10)
_cell_length_c                   19.3860(18)
_cell_measurement_reflns_used    10442
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      2.20
_cell_volume                     2365.6(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2013)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2013)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7644
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.148
_diffrn_reflns_theta_min         2.242
_exptl_absorpt_coefficient_mu    4.754
_exptl_absorpt_correction_T_max  0.6152
_exptl_absorpt_correction_T_min  0.4151
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-RED32</i>; Stoe & Cie, 2013)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_description       block
_exptl_crystal_F_000             1467
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.934
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0172
_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^)+(0.0105P)^2^+3.7009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0384
_reflns_number_gt                1301
_reflns_number_total             1417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5337sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2365.6(5)
_cod_database_code               2241946
_cod_database_fobs_code          2241946
_shelx_estimated_absorpt_t_min   0.517
_shelx_estimated_absorpt_t_max   0.797
_shelx_hkl_checksum              12743
_shelx_res_checksum              16675