Impact of Ligand Modification on Hydrogen Photogeneration and Light-Harvesting Applications Using Cyclometalated Iridium Complexes
Yong-Jun Yuan; Ji-Yuan Zhang; Zhen-Tao Yu; Jian-Yong Feng; Wen-Jun Luo; Jin-Hua Ye; Zhi-Gang Zou; Inorganic Chemistry 51 (2012) 4123–4133; doi:10.1021/ic202423y

data_4328780
_publ_section_title
;
 Impact of Ligand Modification on Hydrogen Photogeneration and
 Light-Harvesting Applications Using Cyclometalated Iridium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4123
_journal_page_last               4133
_journal_paper_doi               10.1021/ic202423y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C42 H33 F6 Ir N4 O8 S2'
_chemical_formula_weight         1092.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.592(3)
_cell_length_b                   13.945(3)
_cell_length_c                   23.985(5)
_cell_measurement_reflns_used    8347
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      1.69
_cell_volume                     4546.1(17)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS(Enraf-Nonius,1994)'
_computing_data_reduction        'XCAD4(Harms & Wocadlo,1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius cad4'
_diffrn_measurement_method       \w/2\q
_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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9068
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.459
_refine_diff_density_min         -2.908
_refine_diff_density_rms         0.278
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8347
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1717P)^2^+39.3277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2487
_reflns_number_gt                6887
_reflns_number_total             8347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202423y_si_004.cif
_cod_data_source_block           b
_cod_original_cell_volume        4546.1(16)
_cod_database_code               4328780