Octa-μ~3~-selenido-pentakis(triethylphosphane-κ<i>P</i>)(trimethylacetonitrile-κ<i>N</i>)-<i>octahedro</i>-hexarhenium(III) bis(hexafluoridoantimonate) trimethylacetonitrile monosolvate
Ren, YiXin; Bruck, Andrea M.; Szczepura, Lisa F.; Acta Crystallographica Section E 70 (2014) m242–m243; doi:10.1107/S1600536814011982

data_2239632
_publ_section_title
;
 Octa-\m~3~-selenido-pentakis(triethylphosphane-\k<i>P</i>)(trimethylacetonitrile-\k<i>N</i>)-<i>octahedro</i>-hexarhenium(III)
 bis(hexafluoridoantimonate) trimethylacetonitrile monosolvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m242
_journal_page_last               m243
_journal_paper_doi               10.1107/S1600536814011982
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Re6 Se8 (C5 H9 N) (C6 H15 P)5] (Sb F6)2, C5 H9 N'
_chemical_formula_moiety
'C35 H84 N P5 Re6 Se8 2+, 2(F6 Sb -), C5 H9 N'
_chemical_formula_sum            'C40 H93 F12 N2 P5 Re6 Sb2 Se8'
_chemical_formula_weight         2977.39
_chemical_name_systematic
;Octa-\m~3~-selenido-pentakis(triethylphosphane-\k<i>P</i>)(trimethylacetonitrile-\k<i>N</i>)-<i>octahedro</i>-hexarhenium(III)
bis(hexafluoridoantimonate) trimethylacetonitrile monosolvate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                82.1570(10)
_cell_angle_beta                 72.8590(10)
_cell_angle_gamma                71.6080(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3341(10)
_cell_length_b                   16.6498(11)
_cell_length_c                   17.0533(11)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.24
_cell_volume                     3686.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF08 (Beurskens <i>et al.</i>, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33157
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.646
_exptl_absorpt_correction_T_max  0.104
_exptl_absorpt_correction_T_min  0.020
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2708
_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.096
_refine_diff_density_min         -1.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         16902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+11.3814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                14674
_reflns_number_total             16902
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            gk2611sup1.cf
_cod_data_source_block           I
_cod_database_code               2239632
_cod_database_fobs_code          2239632