Synthesis of di- and trinuclear iridium polyhydride complexes surrounded by light-absorbing ligands.
Shitaya, Shoji; Nomura, Kotohiro; Inagaki, Akiko; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12046–12050; doi:10.1039/c8dt00998h

data_7046569
_publ_section_title
;
 Synthesis of di- and trinuclear iridium polyhydride complexes surrounded
 by light-absorbing ligands.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12046
_journal_page_last               12050
_journal_paper_doi               10.1039/c8dt00998h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C45 H40 B F4 Ir P2'
_chemical_formula_weight         921.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-02 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.515(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.390(2)
_cell_length_b                   14.7529(14)
_cell_length_c                   26.785(3)
_cell_measurement_reflns_used    22350
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      1.000
_cell_measurement_theta_min      0.773
_cell_volume                     7594.4(13)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            61158
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.777
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.008
_exptl_absorpt_coefficient_mu    3.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       prisim
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.668
_refine_diff_density_max         1.884
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details
;
 Flack x determined using 8438 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.461(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1977
_refine_ls_number_reflns         27079
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.493
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0678P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.666
_reflns_Friedel_fraction_full    0.786
_reflns_Friedel_fraction_max     0.646
_reflns_number_gt                23243
_reflns_number_total             27079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00998h2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
'Adding full bibliography for 7046569--7046571.cif.'
_cod_database_code               7046569
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.629
_shelx_estimated_absorpt_t_max   0.868
_shelx_res_checksum              4920