Iridium complex-linked porous organic polymers for recyclable, broad-scope photocatalysis of organic transformations
Xu, Zi-Yue; Luo, Yi; Zhang, Dan-Wei; Wang, Hui; Sun, Xing-Wen; Li, Zhan-Ting; Green Chemistry 22 (2020) 136–143; doi:10.1039/C9GC03688A

data_7235257
_publ_section_title
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 Iridium complex-linked porous organic polymers for recyclable,
 broad-scope photocatalysis of organic transformations
;
_journal_issue                   1
_journal_name_full               'Green Chemistry'
_journal_page_first              136
_journal_page_last               143
_journal_paper_doi               10.1039/C9GC03688A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C52 H46 Br2 F6 Ir N4 P'
_chemical_formula_weight         1223.92
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-24 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.511(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8779(7)
_cell_length_b                   25.5062(7)
_cell_length_c                   15.6343(5)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      54.81
_cell_measurement_theta_min      3.53
_cell_volume                     5743.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31640
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.030
_diffrn_reflns_theta_min         3.529
_exptl_absorpt_coefficient_mu    4.529
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.728
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5456
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0989P)^2^+1.4277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5027
_reflns_number_total             5456
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9gc03688a2.cif
_cod_data_source_block           platon_sq
_cod_depositor_comments
;Adding full bibliography for 7235257--7235259.cif.

 Adding full bibliography for 7235257--7235259.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7235257
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.175
_shelx_estimated_absorpt_t_max   0.550
_shelx_res_checksum              52834
_shelx_fab_checksum              19549