Hydrogenation of an iridium-coordinated imidazol-2-ylidene ligand fragment.
Hernández-Juárez, M; López-Serrano, J; González-Herrero, P; Rendón, N; Álvarez, E; Paneque, M.; Suárez, A; Chemical communications (Cambridge, England) 54 (2018) 3843–3846; doi:10.1039/c8cc00420j

data_7121408
_publ_section_title
;
 Hydrogenation of an iridium-coordinated imidazol-2-ylidene ligand
 fragment.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3843
_journal_page_last               3846
_journal_paper_doi               10.1039/c8cc00420j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C30 H27 Ir N3 P'
_chemical_formula_sum            'C30 H27 Ir N3 P'
_chemical_formula_weight         652.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-16 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.232(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4319(6)
_cell_length_b                   14.5003(6)
_cell_length_c                   14.6477(6)
_cell_measurement_reflns_used    8875
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.25
_cell_volume                     2461.25(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19107
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.250
_exptl_absorpt_coefficient_mu    5.514
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+2.7416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3912
_reflns_number_total             4439
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc00420j3.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7121406--7121408.cif.'
_cod_database_code               7121408
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.492
_shelx_estimated_absorpt_t_max   0.699
_shelx_res_checksum              73587