Carbonylchloro[2-(diphenylphosphino)thiophenolato-<i>P</i>,<i>S</i>]hydrido(triphenylphosphine-<i>P</i>)iridium(III)‒Dichloromethane Solvate (4/1)
Dahlenburg, Lutz; Acta Crystallographica Section C 53 (1997) 1190–1192; doi:10.1107/S0108270197005167

data_2006501
_publ_section_title
;Carbonylchloro[2-(diphenylphosphino)thiophenolato-<i>P</i>,<i>S</i>]hydrido(triphenylphosphine-<i>P</i>)iridium(III)--Dichloromethane
 Solvate (4/1)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1190
_journal_page_last               1192
_journal_paper_doi               10.1107/S0108270197005167
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Ir H Cl (CO) (C18 H15 P) (C18 H24 P S)]0.25C H2 Cl2'
_chemical_formula_sum            'C37.25 H30.5 Cl1.5 Ir O P2 S'
_chemical_formula_weight         833.49
_chemical_name_systematic
;
 Carbonylchloro[2-(diphenylphosphanyl)thiophenolato-P,S]hydridotriphenyl
 phosphaneiridium(III)-Dichloromethane-(4:1)-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'
_audit_creation_method           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8690(10)
_cell_length_b                   12.606(2)
_cell_length_c                   19.699(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     3418.8(11)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6897
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.206
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type
;
empirical via \y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columns
_exptl_crystal_F_000             1642
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.932
_refine_diff_density_min         -1.941
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_hydrogen_treatment
;
 mixed (C-H parameters constrained to parent site, Ir-H parameters refined)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.105
_refine_ls_restrained_S_obs      1.127
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_obs          .0555
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.09P)^2^+12.69P] with P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1672
_refine_ls_wR_factor_obs         .1462
_reflns_number_observed          5010
_reflns_number_total             6693
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1186.cif
_cod_data_source_block           kueh07
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C37.25 H30.50 Cl1.50 Ir O P2 S'
_cod_database_code               2006501