<i>syn</i>-Tri-μ-chlorido-bis{[(<i>R</i>,<i>R</i>)/(<i>S</i>,<i>S</i>)-2,2'-bis(diphenylphosphino)-1,1'-biphenyl]hydridoiridium(III)} tetrafluoridoborate dichloromethane disolvate
Dahlenburg, Lutz; Heinemann, Frank W.; Kramer, Dagmar; Menzel, Ralf; Acta Crystallographica Section C 64 (2008) m144–m146; doi:10.1107/S0108270108004198

data_2016503
_publ_section_title
;<i>syn</i>-Tri-\m-chlorido-bis{[(<i>R</i>,<i>R</i>)/(<i>S</i>,<i>S</i>)-2,2'-bis(diphenylphosphino)-1,1'-biphenyl]hydridoiridium(III)}
 tetrafluoridoborate dichloromethane disolvate
;
_journal_coeditor_code           JZ3123
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m144
_journal_page_last               m146
_journal_paper_doi               10.1107/S0108270108004198
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ir2 Cl3 H2 (C36 H28 P2)2] B F4 , 2C H2 Cl2'
_chemical_formula_moiety         'C72 H58 Cl3 Ir2 P4 + , B F4 - , 2C H2 Cl2'
_chemical_formula_sum            'C74 H62 B Cl7 F4 Ir2 P4'
_chemical_formula_weight         1794.48
_chemical_name_systematic
;
syn-Tri-\m-chlorido-bis{[(R,R)/(S,S)-2,2'-bis(diphenylphosphino)-1,1'-
biphenyl]hydridoiridium(III)} tetrafluoridoborate dichloromethane disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'geom except Ir bound hydrogens difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                68.701(3)
_cell_angle_beta                 86.357(6)
_cell_angle_gamma                86.228(5)
_cell_formula_units_Z            2
_cell_length_a                   13.6578(14)
_cell_length_b                   14.7640(6)
_cell_length_c                   18.5300(11)
_cell_measurement_reflns_used    339
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     3470.5(4)
_computing_cell_refinement       'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Bruker, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'publCIF (Version 1.9.2; Westrip, 2008)'
_computing_structure_refinement  'SHELXTL (Bruker, 2002)'
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      150(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  'Bruker Nonius KappaCCD'
_diffrn_measurement_method
;
 \w-rotations with 1.90 \% and 123 sec per frame
;
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            85276
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    4.246
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.053
_refine_diff_density_min         -1.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         16517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0140P)^2^+7.4384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                13333
_reflns_number_total             16517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz3123.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2016503
_cod_database_fobs_code          2016503