Chlorido(6-diphenylphosphino-2-pyridonato-κ^2^<i>P</i>,<i>N</i>)(6-diphenylphosphino-2-hydroxypyridine-κ^2^<i>P</i>,<i>N</i>)hydridoiridium(III) chloroform 1.896-solvate
Takayuki Miyabayashi; Takeshi Hara; Tsuneaki Yamagata; Kazushi Mashima; Acta Crystallographica Section E 63 (2007) m576–m578; doi:10.1107/S1600536807002462

data_2212210
_publ_section_title
;Chlorido(6-diphenylphosphino-2-pyridonato-\k^2^<i>P</i>,<i>N</i>)(6-diphenylphosphino-2-hydroxypyridine-\k^2^<i>P</i>,<i>N</i>)hydridoiridium(III)
 chloroform 1.896-solvate
;
_journal_coeditor_code           HG2140
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m576
_journal_page_last               m578
_journal_paper_doi               10.1107/S1600536807002462
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ir (C17 H13 N O P) Cl H (C17 H14 N O P)] , 1.896C H Cl3'
_chemical_formula_moiety         'C34 H28 Cl Ir N2 O2 P2 , 1.896C H Cl3'
_chemical_formula_structural     'C34 H28 Cl Ir N2 O2 P2 , 1.896C H Cl3'
_chemical_formula_sum            'C35.896 H29.896 Cl6.688 Ir N2 O2 P2'
_chemical_formula_weight         1013.22
_chemical_name_systematic
;
Chlorido(6-diphenylphosphino-2-pyridonato-\k^2^P,N)(6-diphenylphosphino-
2-hydroxypyridine-\k^2^P,N)hydridoiridium(III) chloroform 1.896-solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.284(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2208(14)
_cell_length_b                   14.8301(15)
_cell_length_c                   23.188(3)
_cell_measurement_reflns_used    77843
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      3.20
_cell_volume                     3847.8(8)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'TEXSAN (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'modified SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging-plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            94476
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.055
_exptl_absorpt_correction_T_max  0.4810
_exptl_absorpt_correction_T_min  0.2536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1985
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         11703
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0184P)^2^+12.9527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                10697
_reflns_number_total             11703
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2140.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212210
_cod_database_fobs_code          2212210