(<i>OC</i>-6-13)-Bis(acetone)dihydridobis(tricyclohexylphosphine)iridium(III) tetrafluoridoborate acetone solvate
Dahlenburg, Lutz; Menzel, Ralf; Heinemann, Frank W.; Acta Crystallographica Section E 63 (2007) m2769–m2770; doi:10.1107/S1600536807050970

data_2216114
_publ_section_title
;(<i>OC</i>-6-13)-Bis(acetone)dihydridobis(tricyclohexylphosphine)iridium(III)
 tetrafluoridoborate acetone solvate
;
_journal_coeditor_code           SI2038
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2769
_journal_page_last               m2770
_journal_paper_doi               10.1107/S1600536807050970
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ir H2 (C18 H33 P)2 (C3 H6 O)2] B F4 , C3 H6 O'
_chemical_formula_moiety         'C42 H80 Ir O2 P2 + , B F4 - , C3 H6 O'
_chemical_formula_sum            'C45 H86 B F4 Ir O3 P2'
_chemical_formula_weight         1016.09
_chemical_name_systematic
;
(<i>OC</i>-6-13)-Bis(acetone)dihydridobis(tricyclohexylphosphine)iridium(III)
tetrafluoridoborate acetone 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_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.060(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2180(10)
_cell_length_b                   25.199(4)
_cell_length_c                   19.6210(10)
_cell_measurement_reflns_used    244
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_volume                     4940.6(10)
_computing_cell_refinement       'COLLECT (Bruker, 2002)'
_computing_data_collection       'COLLECT (Bruker, 2002)'
_computing_data_reduction        'COLLECT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method
;
\f- and \w-rotations with 1.10 \% and 55 sec per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            111705
_diffrn_reflns_theta_full        28.7
_diffrn_reflns_theta_max         28.7
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    2.818
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Gaussian; Coppens <i>et al.</i>,  1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         12737
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0135P)^2^+3.6535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                10353
_reflns_number_total             12737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2038.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216114
_cod_database_fobs_code          2216114