Crystal structure of octa-μ~3~-selenido-(<i>p</i>-toluenesulfonato-κ<i>O</i>)pentakis(triethylphosphane-κ<i>P</i>)-<i>octahedro</i>-hexarhenium(III) <i>p</i>-toluenesulfonate dichloromethane disolvate
Edwards, Julia A.; McDonald, Robert; Szczepura, Lisa F.; Acta Crystallographica Section E 71 (2015) m158–m159; doi:10.1107/S2056989015014334

data_2240992
_publ_section_title
;
 Crystal structure of
 octa-\m~3~-selenido-(<i>p</i>-toluenesulfonato-\k<i>O</i>)pentakis(triethylphosphane-\k<i>P</i>)-<i>octahedro</i>-hexarhenium(III)
 <i>p</i>-toluenesulfonate dichloromethane disolvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m158
_journal_page_last               m159
_journal_paper_doi               10.1107/S2056989015014334
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Re6 Se8 (C7 H7 O3 S) (C6 H15 P)5] (C7 H7 O3 S), 2C H2 Cl2'
_chemical_formula_moiety
'C37 H82 O3 P5 Re6 S Se8, C7 H7 O3 S, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H93 Cl4 O6 P5 Re6 S2 Se8'
_chemical_formula_weight         2851.85
_chemical_name_systematic
;Octa-\m~3~-selenido-(<i>p</i>-toluenesulfonato-\k<i>O</i>)pentakis(triethylphosphane-\k<i>P</i>)-<i>octahedro</i>-hexarhenium(III)
<i>p</i>-toluenesulfonate dichloromethane disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                93.4729(11)
_cell_angle_beta                 95.9862(12)
_cell_angle_gamma                100.0851(11)
_cell_formula_units_Z            2
_cell_length_a                   11.7432(10)
_cell_length_b                   16.6878(14)
_cell_length_c                   18.9786(16)
_cell_measurement_reflns_used    7041
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.20
_cell_volume                     3629.9(5)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
SMART (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
DIRDIF99 (Beurskens <i>et al.</i>,  2008)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'Bruker PLATFORM/SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31748
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         1.713
_exptl_absorpt_coefficient_mu    14.330
_exptl_absorpt_correction_T_max  0.2550
_exptl_absorpt_correction_T_min  0.0316
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.609
_exptl_crystal_description       prism
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.671
_refine_diff_density_min         -1.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         16405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0380P)^2^+7.5887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                11401
_reflns_number_total             16405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2021sup1.cf
_cod_data_source_block           I
_cod_database_code               2240992
_shelx_estimated_absorpt_t_min   0.055
_shelx_estimated_absorpt_t_max   0.328
_shelx_hkl_checksum              89056
_shelx_res_checksum              69703
_shelxl_version_number           2.013
_cod_database_fobs_code 2240992