Chlorido[1-(2-oxidophenyl)ethylidene][tris(3,5-dimethylpyrazol-1-yl)hydroborato]iridium(III) chloroform monosolvate
Santos, Laura L.; Paneque, Margarita; Mereiter, Kurt; Acta Crystallographica Section E 69 (2013) m224–m225; doi:10.1107/S1600536813007344

data_2237667
_publ_section_title
;
 Chlorido[1-(2-oxidophenyl)ethylidene][tris(3,5-dimethylpyrazol-1-yl)hydroborato]iridium(III)
 chloroform monosolvate
;
_journal_coeditor_code           LH5594
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m224
_journal_page_last               m225
_journal_paper_doi               10.1107/S1600536813007344
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ir (C15 H22 B N6) (C8 H7 O) Cl], C H Cl3'
_chemical_formula_moiety         'C23 H29 B Cl Ir N6 O, C H Cl3'
_chemical_formula_sum            'C24 H30 B Cl4 Ir N6 O'
_chemical_formula_weight         763.35
_chemical_name_common            '822 [Ir(Tp^Me2^)(=C(Me)-Ph-O-)Cl].CHCl~3~'
_chemical_name_systematic
'Chlorido[1-(2-oxidophenyl)ethylidene][tris(3,5-dimethylpyrazol-1-yl)hydroborato]iridium(III) chloroform monosolvate'
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.956(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1271(4)
_cell_length_b                   19.1711(8)
_cell_length_c                   14.3154(6)
_cell_measurement_reflns_used    8986
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.3
_cell_volume                     2777.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52411
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    5.222
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.29
_refine_diff_density_min         -1.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         8053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.038P)^2^+4.5744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                6999
_reflns_number_total             8053
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lh5594.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237667
_cod_database_fobs_code          2237667