Photochemical oxidation of water catalysed by cyclometalated Ir(iii) complexes bearing Schiff-base ligands
Dhiman, Rekha; Nagaraja, C. M.; New Journal of Chemistry 43 (2019) 13662–; doi:10.1039/C9NJ02281C

data_7058730
_publ_section_title
;
 Photochemical oxidation of water catalysed by cyclometalated Ir(iii)
 complexes bearing Schiff-base ligands
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13662
_journal_paper_doi               10.1039/C9NJ02281C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C22 H23 Cl3 F6 Ir N2 P'
_chemical_formula_sum            'C22 H23 Cl3 F6 Ir N2 P'
_chemical_formula_weight         758.94
_chemical_name_common            Ir-Isomer
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-12-23 deposited with the CCDC.    2019-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 106.934(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   18.109(5)
_cell_length_b                   8.601(5)
_cell_length_c                   19.890(5)
_cell_measurement_reflns_used    7339
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.5
_cell_volume                     2964(2)
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_molecular_graphics    'Ortep, Pluton, mercury'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.233
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39617
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_min         2.599
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.880
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      1.70
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.410
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         7339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.199
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0969P)^2^+11.5279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6385
_reflns_number_total             7339
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02281c2.cif
_cod_data_source_block           Complex3-Chloro
_cod_depositor_comments
'Adding full bibliography for 7058729--7058730.cif.'
_cod_database_code               7058730
_shelx_estimated_absorpt_t_min   0.246
_shelx_estimated_absorpt_t_max   0.442
_shelxl_version_number           2014-3
_shelx_res_checksum              39367