Tetrabutylammonium bis(2-amidobenzenethiolato-κ^2^<i>S</i>,<i>N</i>)oxorhenate(V)
Ewa Gniazdowska; Werner Kraus; Franziska Emmerling; Hartmut Spies; Holger Stephan; Acta Crystallographica Section E 62 (2006) m1197–m1199; doi:10.1107/S160053680601511X

data_2209092
_publ_section_title
;
 Tetrabutylammonium
 bis(2-amidobenzenethiolato-\k^2^<i>S</i>,<i>N</i>)oxorhenate(V)
;
_journal_coeditor_code           BT2062
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1197
_journal_page_last               m1199
_journal_paper_doi               10.1107/S160053680601511X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C16 H36 N) [Re (C6 H5 N1 S1)2 O]'
_chemical_formula_moiety         'C16 H36 N + , C12 H10 N2 O Re S2 -'
_chemical_formula_sum            'C28 H46 N3 O Re S2'
_chemical_formula_weight         691.00
_chemical_name_systematic
;
Tetrabutylammonium bis(2-amidobenzenethiolato-\k^2^S,N)oxorhenate(V)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.821(5)
_cell_length_b                   15.426(6)
_cell_length_c                   17.145(7)
_cell_measurement_reflns_used    860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.058
_cell_measurement_theta_min      2.376
_cell_volume                     3126(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.1137
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18480
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.044
_exptl_absorpt_correction_T_max  0.225
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.159
_refine_diff_density_min         -1.373
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                3328
_reflns_number_total             7067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2062.cif
_cod_data_source_block           I
_cod_database_code               2209092
_cod_database_fobs_code          2209092