Surprisingly big linker-dependence of activity and selectivity in CO<sub>2</sub> reduction by an iridium(i) pincer complex.
Hu, Gongfang; Jiang, Jianbing Jimmy; Kelly, H. Ray; Matula, Adam J.; Wu, Yueshen; Romano, Neyen; Mercado, Brandon Q.; Wang, Hailiang; Batista, Victor S.; Crabtree, Robert H.; Brudvig, Gary W.; Chemical communications (Cambridge, England) 56 (2020) 9126–9129; doi:10.1039/d0cc03207g

data_7126811
_publ_section_title
;
 Surprisingly big linker-dependence of activity and selectivity in
 CO<sub>2</sub> reduction by an iridium(i) pincer complex.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9126
_journal_page_last               9129
_journal_paper_doi               10.1039/d0cc03207g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C22 H41 F6 Ir N3 O P3'
_chemical_formula_sum            'C22 H41 F6 Ir N3 O P3'
_chemical_formula_weight         762.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-06 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.550(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5628(2)
_cell_length_b                   11.2503(2)
_cell_length_c                   22.9994(5)
_cell_measurement_reflns_used    38245
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.5300
_cell_measurement_theta_min      3.1190
_cell_volume                     2986.14(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Dectris Pilatus 3R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            3424
_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         27.485
_diffrn_reflns_theta_min         3.026
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    4.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.268
_refine_diff_density_min         -9.314
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+102.4701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3388
_reflns_number_total             3424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03207g2.cif
_cod_data_source_block           007c-18031
_cod_depositor_comments
'Adding full bibliography for 7126811--7126812.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7126811
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.651
_shelx_estimated_absorpt_t_max   0.799
_shelx_res_checksum              1966
_shelx_hkl_checksum              44035