Structure of dicarbonylbis-(μ-3,5-dimethylpyrazolyl)-bis(4-tolyl diphenylphosphinite)diiridium(I)‒dichloromethane (1/1)
Faridδag, Ramy S.; Henling, Lawrence M.; Gray, Harry B.; Acta Crystallographica, Section C: Crystal Structure Communications 49 (1993) 1363–1365; doi:10.1107/S010827019201299X

data_2001539
_publ_contact_author
;
      Larry Henling
      The Beckman Institute
      Mail Code 139-74
      California Institute of Technology
      Pasadena
      California  91125
      USA
;
_publ_section_title
;
 Structure of dicarbonylbis-(\m-3,5-dimethylpyrazolyl)-bis(4-tolyl
 diphenylphosphinite)diiridium(I)--dichloromethane (1/1)
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           ST1021
_journal_issue                   7
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1363
_journal_page_last               1365
_journal_paper_doi               10.1107/S010827019201299X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C50 H48 Ir2 N4 O4 P2,C H2 Cl2'
_chemical_formula_sum            'C51 H50 Cl2 Ir2 N4 O4 P2'
_chemical_formula_weight         1300.28
_chemical_name_systematic
;
 Dicarbonylbis(\m-3,5-dimethylpyrazolyl)bis(O-4-tolyl-P,P-diphenylphosphinite)diiridium(I)
 dichloromethane 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'
_atom_type_scat_source
'International Tables for X-ray Crystallography (1974, Vol.IV, Table 2.2B)'
_audit_creation_method           'text editor'
_cell_angle_alpha                90
_cell_angle_beta                 101.370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.677(2)
_cell_length_b                   13.8170(10)
_cell_length_c                   20.225(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      15
_cell_volume                     5116.8(10)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection
' CAD-4 software (Schagen, Straver, van Meurs & Williams, 1989)'
_computing_data_reduction        'CRYM (Duchamp, 1964)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CRYM
_computing_structure_refinement  CRYM
_computing_structure_solution    CRYM
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14173
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.391
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.78
_refine_diff_density_min         -.64
_refine_ls_extinction_coef       0.092E-6(3)
_refine_ls_extinction_method     'B-C type 1 isotropic'
_refine_ls_goodness_of_fit_all   1.46
_refine_ls_goodness_of_fit_obs   1.46
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         6662
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_obs          0.0316
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0025
_refine_ls_wR_factor_obs         0.0025
_reflns_number_observed          6662
_reflns_number_total             6662
_cod_data_source_file            st1021.cif
_cod_data_source_block           CRYM
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001539