{[4-(4-[2,2']Bipyridyl)phenyl]dimethylphosphine}dichloro(η^5^-pentamethylcyclopentadienyl)iridium(III)
Joseph D. Fassler; Janell R. Neulinger; John F. Tannaci; Acta Crystallographica Section E 59 (2003) m434–m435; doi:10.1107/S1600536803012170

data_2202261
_publ_section_title
{[4-(4-[2,2']Bipyridyl)phenyl]dimethylphosphine}dichloro(\h^5^-pentamethylcyclopentadienyl)iridium(III)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m434
_journal_page_last               m435
_journal_paper_doi               10.1107/S1600536803012170
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ir (C10 H15) (C18 H17 N2 P) Cl2] '
_chemical_formula_moiety         'C28 H32 Cl2 Ir N2 P '
_chemical_formula_sum            'C28 H32 Cl2 Ir N2 P'
_chemical_formula_weight         690.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.018(4)
_cell_angle_beta                 109.683(4)
_cell_angle_gamma                117.455(4)
_cell_formula_units_Z            4
_cell_length_a                   13.592(4)
_cell_length_b                   14.545(4)
_cell_length_c                   16.427(4)
_cell_measurement_reflns_used    5533
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      49.5
_cell_measurement_theta_min      5.2
_cell_volume                     2665.9(13)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 1995-1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'please provide'
_computing_publication_material  teXsan
_computing_structure_refinement
'teXsan (Molecular Structure Corporation, 1985, 1992)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      123.2
_diffrn_measured_fraction_theta_full 0.93
_diffrn_measured_fraction_theta_max 0.91
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13236
_diffrn_reflns_theta_full        24.78
_diffrn_reflns_theta_max         24.78
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.302
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1360.00
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.16
_refine_diff_density_min         -2.33
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         5843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'please provide expression for w'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0537
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0461
_reflns_number_gt                5843
_reflns_number_total             8337
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ac6041.cif
_cod_data_source_block           I
_cod_original_cell_volume        2666.0(10)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C28 H32 Cl2 Ir N2 P '
_cod_database_code               2202261