(4-Methoxybenzenethiolato-κ<i>S</i>)oxido[2,2'-(propylimino)bis(ethanethiolato)-κ^3^<i>S</i>,<i>N</i>,<i>S</i>']rhenium(V)
Werner Kraus; Franziska Emmerling; Bernhard Noll; Steffi Noll; Hans-Jürgen Pietzsch; Acta Crystallographica Section E 63 (2007) m3018–m3018; doi:10.1107/S1600536807056814

data_2216854
_publ_section_title
(4-Methoxybenzenethiolato-\k<i>S</i>)oxido[2,2'-(propylimino)bis(ethanethiolato)-\k^3^<i>S</i>,<i>N</i>,<i>S</i>']rhenium(V)
_journal_coeditor_code           ZL2076
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3018
_journal_page_last               m3018
_journal_paper_doi               10.1107/S1600536807056814
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C14 H22 N O2 Re S3'
_chemical_formula_sum            'C14 H22 N O2 Re S3'
_chemical_formula_weight         518.71
_chemical_name_systematic
;
(4-Methoxybenzenethiolato-\kS)oxido[2,2'-(propylimino)bis(ethanethiolato)-
\k^3^S,N,S']rhenium(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.459(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.160(3)
_cell_length_b                   16.809(4)
_cell_length_c                   9.441(2)
_cell_measurement_reflns_used    1013
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.651
_cell_volume                     1795.9(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       \w-scan
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10348
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.117
_exptl_absorpt_correction_T_max  0.247
_exptl_absorpt_correction_T_min  0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                2835
_reflns_number_total             4013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl2076.cif
_cod_data_source_block           I
_cod_original_cell_volume        1796.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216854
_cod_database_fobs_code          2216854