Crystal structure of di-μ-isobutyrato-κ^4^<i>O</i>:<i>O</i>'-bis[<i>cis</i>-dichlorido(dimethyl sulfoxide-κ<i>S</i>)rhenium(III)]
Golichenko, Alexander A.; Shtemenko, Alexander V.; Acta Crystallographica Section E 71 (2015) 1219–1221; doi:10.1107/S2056989015017429

data_2241092
_publ_section_title
;
 Crystal structure of
 di-\m-isobutyrato-\k^4^<i>O</i>:<i>O</i>'-bis[<i>cis</i>-dichlorido(dimethyl
 sulfoxide-\k<i>S</i>)rhenium(III)]
;
_journal_coeditor_code           RZ5165
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1219
_journal_page_last               1221
_journal_paper_doi               10.1107/S2056989015017429
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Re2 (C4 H7 O2)2 Cl4 (C2 H6 O S)2]'
_chemical_formula_moiety         'C12 H26 Cl4 O6 Re2 S2'
_chemical_formula_sum            'C12 H26 Cl4 O6 Re2 S2'
_chemical_formula_weight         844.65
_chemical_name_systematic
'Di-\m-isobutyrato-\k^4^<i>O</i>:<i>O</i>'-bis[<i>cis</i>-dichlorido(dimethyl sulfoxide-\k<i>S</i>)rhenium(III)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.794(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5581(4)
_cell_length_b                   14.7406(5)
_cell_length_c                   15.6088(6)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      38.98
_cell_measurement_theta_min      2.40
_cell_volume                     2386.26(15)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            93039
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.224
_diffrn_reflns_theta_min         2.155
_exptl_absorpt_coefficient_mu    10.783
_exptl_absorpt_correction_T_max  0.4780
_exptl_absorpt_correction_T_min  0.1325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.351
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         14497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+1.7981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                11921
_reflns_number_total             14497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5165sup1.cif
_cod_data_source_block           I
_cod_database_code               2241092
_shelx_estimated_absorpt_t_min   0.198
_shelx_estimated_absorpt_t_max   0.457
_shelx_hkl_checksum              58983
_shelx_res_checksum              84271
_cod_database_fobs_code 2241092