Iridium(iii) hydrido complexes for the catalytic dehydrogenation of hydrazine borane.
Han, D.; Joksch, M.; Klahn, M.; Spannenberg, A.; Drexler, H.-J.; Baumann, W.; Jiao, H.; Knitsch, R.; Hansen, M. R.; Eckert, H.; Beweries, T.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17697–17704; doi:10.1039/c6dt03068h

data_7040855
_publ_section_title
;
 Iridium(iii) hydrido complexes for the catalytic dehydrogenation of
 hydrazine borane.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17697
_journal_page_last               17704
_journal_paper_doi               10.1039/c6dt03068h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C26 H49 Ir N2 O6 P2'
_chemical_formula_weight         739.81
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-13 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   40.862(2)
_cell_length_b                   40.862(2)
_cell_length_c                   11.1596(7)
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.64
_cell_volume                     16136.8(15)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_number            8643
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.726
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.847
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       'part of a plate'
_exptl_crystal_F_000             6732
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.098
_platon_squeeze_details
;
;
_refine_diff_density_max         2.530
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         8643
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0467P)^2^+46.9820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7370
_reflns_number_total             8643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03068h2.cif
_cod_data_source_block           ax0838
_cod_depositor_comments
'Adding full bibliography for 7040853--7040856.cif.'
_cod_original_cell_volume        16137(2)
_cod_database_code               7040855
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              91728