<i>fac</i>-Trichloro(quinolin-8-ylimido-<i>N</i>,<i>N</i>')(triphenylphosphine-<i>P</i>)rhenium(V)
Miyashita, Yoshitaro; Mahboob, Nagina; Tsuboi, Satoko; Yamada, Yasunori; Fujisawa, Kiyoshi; Okamoto, Ken-ichi; Acta Crystallographica Section C 57 (2001) 558–559; doi:10.1107/S0108270101003535

data_2011940
_publ_section_title
<i>fac</i>-Trichloro(quinolin-8-ylimido-<i>N</i>,<i>N</i>')(triphenylphosphine-<i>P</i>)rhenium(V)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              558
_journal_page_last               559
_journal_paper_doi               10.1107/S0108270101003535
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Re(C9 H6 N2 )Cl3 (C18 H15 P)]'
_chemical_formula_moiety         'C27 H21 Cl3 N2 P Re'
_chemical_formula_sum            'C27 H21 Cl3 N2 P Re'
_chemical_formula_weight         697.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.52(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.624(5)
_cell_length_b                   27.665(5)
_cell_length_c                   10.428(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      11.1
_cell_volume                     5069(2)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, Rigaku Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 1.0644
_diffrn_measured_fraction_theta_max 1.0644
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .035
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12687
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        2.13
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.195
_exptl_absorpt_correction_T_max  .46
_exptl_absorpt_correction_T_min  .37
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .380
_exptl_crystal_size_mid          .150
_exptl_crystal_size_min          .150
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.94
_refine_ls_extinction_coef       .00014(4)
_refine_ls_extinction_method
'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   .973
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     614
_refine_ls_number_reflns         11631
_refine_ls_R_factor_gt           .0483
_refine_ls_shift/su_max          .0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + 0.04000P^2^] where P = Max(Fo^2^) + 2Fc^2^)/3)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1265
_reflns_number_gt                7306
_reflns_number_total             12409
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            bk1586.cif
_cod_data_source_block           I
_cod_original_cell_volume        5068(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2011940
_cod_database_fobs_code          2011940