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_4328778
_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_moiety         'C40 H21 F6 Ir N4 O4 S2, 3(H2 O)'
_chemical_formula_sum            'C40 H27 F6 Ir N4 O7 S2'
_chemical_formula_weight         1045.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 109.1220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5040(10)
_cell_length_b                   16.4391(11)
_cell_length_c                   21.5466(14)
_cell_measurement_reflns_used    6156
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.32
_cell_volume                     5188.6(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27982
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.718
_exptl_absorpt_correction_T_max  0.5862
_exptl_absorpt_correction_T_min  0.4961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0593P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                7008
_reflns_number_total             10180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202423y_si_002.cif
_cod_data_source_block           2100913b_0m
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4328778