Crystal structure of chlorido(η^2^-phenyl isothiocyanate-κ^2^<i>C</i>,<i>S</i>)-<i>mer</i>-tris(trimethylphosphane-κ<i>P</i>)iridium(I)
Merola, Joseph S.; Grieb, Arthur W.; Acta Crystallographica Section E 70 (2014) 352–354; doi:10.1107/S160053681402162X

data_2240090
_publ_section_title
;
 Crystal structure of chlorido(\h^2^-phenyl
 isothiocyanate-\k^2^<i>C</i>,<i>S</i>)-<i>mer</i>-tris(trimethylphosphane-\k<i>P</i>)iridium(I)
;
_journal_coeditor_code           ZL2576
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              352
_journal_page_last               354
_journal_paper_doi               10.1107/S160053681402162X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ir Cl (C7 H5 N S) (C3 H9 P)3]'
_chemical_formula_moiety         'C16 H32 Cl Ir N P3 S'
_chemical_formula_sum            'C16 H32 Cl Ir N P3 S'
_chemical_formula_weight         591.05
_chemical_name_systematic
'Chlorido(\h^2^-phenyl isothiocyanate-\k^2^<i>C</i>,<i>S</i>)-<i>mer</i>-tris(trimethylphosphane-\k<i>P</i>)iridium(I)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2853 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.054(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.964(2)
_cell_length_b                   27.074(7)
_cell_length_c                   9.721(2)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     2307.2(9)
_computing_cell_refinement
;
XSCANS (Siemens, 1994)
;
_computing_data_collection
;
XSCANS (Siemens, 1994)
;
_computing_data_reduction
;
SHELXTL (Sheldrick, 2008)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5294
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0.010(10)
_diffrn_standards_interval_count 400
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.200
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.193
_refine_ls_extinction_coef       0.00040(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                4133
_reflns_number_total             5294
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2576sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2307.3(10)
_cod_database_code               2240090
_cod_database_fobs_code          2240090