Modulation of H<sup>+</sup>/H<sup>-</sup> exchange in iridium-hydride 2-hydroxypyridine complexes by remote Lewis acids.
Shanahan, J. P.; Moore, C. M.; Kampf, Jeff W.; Szymczak, N. K.; Chemical communications (Cambridge, England) 57 (2021) 11705–11708; doi:10.1039/d1cc04778g

data_7129197
_publ_section_title
;
 Modulation of H<sup>+</sup>/H<sup>-</sup> exchange in iridium-hydride
 2-hydroxypyridine complexes by remote Lewis acids.
;
_journal_issue                   88
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11705
_journal_page_last               11708
_journal_paper_doi               10.1039/d1cc04778g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C51 H42 B Ir N3 O2 P2, 2(C4 H10 O)'
_chemical_formula_sum            'C59 H62 B Ir N3 O4 P2'
_chemical_formula_weight         1142.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-17 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   23.44856(10)
_cell_length_c                   14.12898(8)
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_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      73.3510
_cell_measurement_theta_min      3.1250
_cell_volume                     5178.68(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            158777
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.030
_diffrn_reflns_theta_min         3.652
_diffrn_source                   'micro-focus rotating anode'
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       needle
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.296
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5373
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_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0355
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+11.3361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5327
_reflns_number_total             5373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04778g2.cif
_cod_data_source_block           cm4189
_cod_database_code               7129197
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.534
_shelx_estimated_absorpt_t_max   0.680
_shelx_res_checksum              71168
_shelx_hkl_checksum              26951