Energetic requirements of iridium(iii) complex based photosensitisers in photocatalytic hydrogen generation.
Fan, Shengqiang; Zong, Xu; Shaw, Paul E.; Wang, Xin; Geng, Yan; Smith, Arthur R. G.; Burn, Paul L.; Wang, Lianzhou; Lo, Shih-Chun; Physical chemistry chemical physics : PCCP 16 (2014) 21577–21585; doi:10.1039/c4cp02997f

data_7217900
_publ_section_title
;
 Energetic requirements of iridium(iii) complex based photosensitisers in
 photocatalytic hydrogen generation.
;
_journal_issue                   39
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              21577
_journal_page_last               21585
_journal_paper_doi               10.1039/c4cp02997f
_journal_volume                  16
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H36 F6 Ir1 N4 P1'
_chemical_formula_sum            'C44 H36 F6 Ir N4 P'
_chemical_formula_weight         957.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-09-15T15:44:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.289(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1492(11)
_cell_length_b                   14.633(3)
_cell_length_c                   18.3617(15)
_cell_measurement_reflns_used    1949
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9734
_cell_measurement_theta_min      2.8686
_cell_measurement_wavelength     0.71073
_cell_volume                     3798.7(9)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0355202
_diffrn_orient_matrix_UB_12      0.0195007
_diffrn_orient_matrix_UB_13      -0.0213601
_diffrn_orient_matrix_UB_21      0.0220537
_diffrn_orient_matrix_UB_22      -0.0433436
_diffrn_orient_matrix_UB_23      -0.0025596
_diffrn_orient_matrix_UB_31      -0.0277722
_diffrn_orient_matrix_UB_32      -0.0095228
_diffrn_orient_matrix_UB_33      -0.0320986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1402
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10652
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    3.625
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.74234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.3644
_exptl_crystal_size_mid          0.2089
_exptl_crystal_size_min          0.1323
_refine_diff_density_max         1.404
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         10652
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.109
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                5935
_reflns_number_total             10652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp02997f2.cif
_cod_data_source_block           680a_twin1_hklf4
_cod_depositor_comments          'Adding full bibliography for 7217900.cif.'
_cod_original_cell_volume        3798.7(10)
_cod_database_code               7217900