<i>cis</i>-(2-Acetylcyclopentanonato-κ^2^<i>O</i>,<i>O</i>')bis(2-pyridylphenyl-κ<i>N</i>)iridium(III) dichloromethane solvate
Kim, Tae-Jeong; Lee, Uk; Acta Crystallographica Section E 62 (2006) m2403–m2405; doi:10.1107/S1600536806030017

data_2210718
_publ_section_title
;<i>cis</i>-(2-Acetylcyclopentanonato-\k^2^<i>O</i>,<i>O</i>')bis(2-pyridylphenyl-\k<i>N</i>)iridium(III)
 dichloromethane solvate
;
_journal_coeditor_code           NG2054
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2403
_journal_page_last               m2405
_journal_paper_doi               10.1107/S1600536806030017
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ir (C11 H8 N)2 (C7 H9 O2)], C H2 Cl2'
_chemical_formula_moiety         'C29 H25 Ir N2 O2, C H2 Cl2'
_chemical_formula_sum            'C30 H27 Cl2 Ir N2 O2'
_chemical_formula_weight         710.64
_chemical_name_systematic
;
cis-(2-Acetylcyclopentanonato-\k^2^O,O')bis(2-pyridyl-\kN-phenyl)iridium(III)
dichloromethane solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.743(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0940(10)
_cell_length_b                   14.889(2)
_cell_length_c                   15.287(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.4
_cell_measurement_theta_min      9.5
_cell_volume                     2733.7(6)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97-2
_computing_structure_refinement  'SHELXL97-2 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97-2 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3137
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.110
_exptl_absorpt_correction_T_max  0.5331
_exptl_absorpt_correction_T_min  0.4312
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.528
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3137
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+8.9226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                2873
_reflns_number_total             3137
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2054.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210718
_cod_database_fobs_code          2210718