Oxy-tethered Cp*Ir(III) complex as a competent catalyst for selective dehydrogenation from formic acid.
Nakamura, Hitomi; Yoshida, Minori; Matsunami, Asuka; Kuwata, Shigeki; Kayaki, Yoshihito; Chemical communications (Cambridge, England) 57 (2021) 5534–5537; doi:10.1039/d1cc01712h

data_7128270
_publ_section_title
;
 Oxy-tethered Cp*Ir(III) complex as a competent catalyst for selective
 dehydrogenation from formic acid.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5534
_journal_page_last               5537
_journal_paper_doi               10.1039/d1cc01712h
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C33 H35 Cl3 F5 Ir N2 O3 S'
_chemical_formula_sum            'C33 H35 Cl3 F5 Ir N2 O3 S'
_chemical_formula_weight         933.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-03-16 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.170(2)
_cell_length_b                   15.036(4)
_cell_length_c                   27.939(7)
_cell_measurement_reflns_used    11919
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.08
_cell_volume                     3432.1(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1.1'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            28362
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.077
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.260
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         4.050
_refine_diff_density_min         -2.580
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3436 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.001(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7856
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0005Fo^2^ + 0.6350\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                6569
_reflns_number_total             7856
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1cc01712h2.cif
_cod_data_source_block           Ir2a_CH2Cl2
_cod_depositor_comments
'Adding full bibliography for 7128266--7128271.cif.'
_cod_original_cell_volume        3432.0(16)
_cod_database_code               7128270