Dichlorooxo(quinoline-8-thiolato-κ^2^<i>N</i>,<i>S</i>)(triphenylphosphine oxide-κ<i>O</i>)rhenium(V) acetone solvate
Yoshitaro Miyashita; Tetuya Ohashi; Akiomi Imai; Nagina Amir; Kiyoshi Fujisawa; Ken-ichi Okamoto; Acta Crystallographica Section C 61 (2005) m476–m478; doi:10.1107/S0108270105027770

data_2015099
_publ_section_title
;
 Dichlorooxo(quinoline-8-thiolato-\k^2^<i>N</i>,<i>S</i>)(triphenylphosphine
 oxide-\k<i>O</i>)rhenium(V) acetone solvate
;
_journal_coeditor_code           AV1252
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m476
_journal_page_last               m478
_journal_paper_doi               10.1107/S0108270105027770
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Re (C9 H6 N S) Cl2 O (C18 H15 O)], C3 H6 O'
_chemical_formula_moiety         'C27 H21 Cl2 N O2 P Re S, C3 H6 O'
_chemical_formula_sum            'C30 H27 Cl2 N O3 P Re S'
_chemical_formula_weight         769.70
_chemical_name_systematic
;
Dichlorooxo(quinoline-8-thiolato-\k^2^N,S)(triphenylphosphine
oxide-\kO)rhenium(V) acetone solvate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 103.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.569(3)
_cell_length_b                   15.152(7)
_cell_length_c                   17.660(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.5
_cell_volume                     3005(2)
_computing_cell_refinement       'WinAFC Diffractometer Control Software'
_computing_data_collection
'WinAFC Difftactometer Control Software (Rigaku Corporation, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9971
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7600
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_standards_decay_%        0.17
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.378
_exptl_absorpt_correction_T_max  0.174
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6887
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.08[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                4608
_reflns_number_total             6887
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            av1252.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015099
_cod_database_fobs_code          2015099