Crystal structure of m-(cis-1,3-bis(di-tert-butylphosphinomethyl)cyclohexane-k2-P,P)-bis[chloro(1,5-cyclooctadiene)iridium(I)] — tetrahydrofuran (1:0.5), Ir2Cl2(C8H12)2[C8H14P2(C4H9)4] · 0.5C4H8O
Athimoolam Arunachalampillai; Daniel Olsson; Ola F. Wendt; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 451–; doi:

data_8102739
_publ_section_title
;
 Crystal structure of
 m-(cis-1,3-bis(di-tert-butylphosphinomethyl)cyclohexane-k2-P,P)-bis[chloro(1,5-cyclooctadiene)iridium(I)]
 --- tetrahydrofuran (1:0.5), Ir2Cl2(C8H12)2[C8H14P2(C4H9)4] &#x00B7;
 0.5C4H8O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              451
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C40 H74 Cl2 Ir2 P2, 1/2 C4H8O'
_chemical_formula_sum            'C42 H78 Cl2 Ir2 O0.5 P2'
_chemical_formula_weight         1069.98
_chemical_name_systematic
;
\m-(cis-1,3-bis-(di-tert-butylphosphinomethyl)cyclohexane-\k^2^-P,P)-
bis-[chloro(1,5-cyclooctadiene)iridium(I)]
;
_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                 98.1010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.12570(10)
_cell_length_b                   16.8704(2)
_cell_length_c                   29.4032(4)
_cell_measurement_reflns_used    12272
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.6568
_cell_measurement_theta_min      2.4166
_cell_volume                     4481.57(10)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_molecular_graphics    'DIAMOND [11]'
_computing_publication_material  'SHELXL-97 [10]'
_computing_structure_refinement  'SHELXL-97 [10]'
_computing_structure_solution    'SIR97 [9]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27771
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    6.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         7880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                5669
_reflns_number_total             7880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3028.cff
_cod_data_source_block           daniel13
_cod_depositor_comments
;
 Replacing the "\K" substring with the "\k" substring in the
 values of the _chemical_name_common and _chemical_name_systematic
 data items.

 Antanas Vaitkus,
 2017-03-29
;
_cod_original_cell_volume        4481.57(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C42 H78 Cl2 Ir2 O0.50 P2'
_cod_database_code               8102739