Crystal structure of hexakis(dimethyl sulfoxide-κ<i>O</i>)manganese(II) diiodide
Glatz, Mathias; Schroffenegger, Martina; Weil, Matthias; Kirchner, Karl; Acta Crystallographica Section E 72 (2016) 904–906; doi:10.1107/S2056989016008896

data_2241716
_publ_section_title
;
 Crystal structure of hexakis(dimethyl sulfoxide-\k<i>O</i>)manganese(II)
 diiodide
;
_journal_coeditor_code           SU5305
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              904
_journal_page_last               906
_journal_paper_doi               10.1107/S2056989016008896
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Mn (C2 H6 O S)6] I2'
_chemical_formula_moiety         'C12 H36 Mn O6 S6 2+, 2(I -)'
_chemical_formula_sum            'C12 H36 I2 Mn O6 S6'
_chemical_formula_weight         777.51
_chemical_name_systematic
;
Hexakis(dimethyl sulfoxide-\k<i>O</i>)manganese(II)
diiodide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 119.577(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0996(14)
_cell_length_b                   24.511(3)
_cell_length_c                   11.2999(13)
_cell_measurement_reflns_used    9642
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.342
_cell_measurement_theta_min      2.185
_cell_volume                     2914.6(6)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.874
_diffrn_reflns_theta_min         1.662
_exptl_absorpt_coefficient_mu    3.023
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.110
_refine_diff_density_min         -1.514
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4935
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0202P)^2^+8.7709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                4279
_reflns_number_total             4935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5305sup1.cif
_cod_data_source_block           I
_cod_database_code               2241716
_cod_database_fobs_code          2241716
_shelx_estimated_absorpt_t_min   0.660
_shelx_estimated_absorpt_t_max   0.864
_shelx_hkl_checksum              74707
_shelx_res_checksum              40521