[(1,2,5,6-η)-1,5-Cyclooctadiene](1-isopropyl-3-methylimidazolin-2-ylidene)(triphenylphosphine)iridium(I) tetrafluoridoborate dichloromethane solvate
Nichol, Gary S.; Stasiw, Daniel; Anna, Laura J.; Rajaseelan, Edward; Acta Crystallographica Section E 66 (2010) m1114–; doi:10.1107/S1600536810031727

data_2227825
_publ_section_title
;
 [(1,2,5,6-\h)-1,5-Cyclooctadiene](1-isopropyl-3-methylimidazolin-2-ylidene)(triphenylphosphine)iridium(I)
 tetrafluoridoborate dichloromethane solvate
;
_journal_coeditor_code           NG5007
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1114
_journal_paper_doi               10.1107/S1600536810031727
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Ir (C8 H12) (C7 H12 N2) (C18 H15 P)] B F4, C H2 Cl2'
_chemical_formula_moiety         'C33 H39 N2 Ir P +, B F4 -, C H2 Cl2'
_chemical_formula_sum            'C34 H41 B Cl2 F4 Ir N2 P'
_chemical_formula_weight         858.57
_chemical_name_systematic
;
[(1,2,5,6-\h)-1,5-Cyclooctadiene](1-isopropyl-3-methylimidazolin-2-
ylidene)(triphenylphosphine)iridium(I) tetrafluoridoborate 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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.452(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.3039(16)
_cell_length_b                   10.4913(5)
_cell_length_c                   18.3924(8)
_cell_measurement_reflns_used    9491
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.39
_cell_volume                     6813.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube with Miracol optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72041
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    4.173
_exptl_absorpt_correction_T_max  0.6522
_exptl_absorpt_correction_T_min  0.3704
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.943
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7834
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                6800
_reflns_number_total             7834
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227825
_cod_database_fobs_code          2227825