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_7235258
_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            'C40 H38 Br2 Cl0.5 F9 Ir N4 P1.5'
_chemical_formula_weight         1161.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 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                 105.062(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3884(14)
_cell_length_b                   14.5156(18)
_cell_length_c                   14.8459(17)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.77
_cell_measurement_theta_min      3.77
_cell_volume                     2369.9(5)
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0654
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24330
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.806
_diffrn_reflns_theta_min         2.648
_exptl_absorpt_coefficient_mu    5.795
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0623
_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^)+(0.1354P)^2^+5.9195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3565
_reflns_number_total             4490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9gc03688a2.cif
_cod_data_source_block           platon_sq_CCDC1
_cod_depositor_comments
;Adding full bibliography for 7235257--7235259.cif.

 Adding full bibliography for 7235257--7235259.cif.
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C40 H38 Br2 Cl0.50 F9 Ir N4 P1.50'
_cod_database_code               7235258
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.457
_shelx_estimated_absorpt_t_max   0.568
_shelx_res_checksum              11607
_shelx_fab_checksum              10460