Modulating the regioselectivity of solid-state photodimerization in coordination polymer crystals.
Hu, Fei-Long; Qin, Zhen; Wang, Meng-Fan; Kang, Xue Wan; Qin, Yong-Li; Wang, Yong; Chen, Shu-Li; Young, David James; Mi, Yan; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10858–10865; doi:10.1039/d0dt02038a

data_7704925
_publ_section_title
;
 Modulating the regioselectivity of solid-state photodimerization in
 coordination polymer crystals.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10858
_journal_page_last               10865
_journal_paper_doi               10.1039/d0dt02038a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C42 H32 Cd N2 O6'
_chemical_formula_weight         773.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-07-14 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                80.274(6)
_cell_angle_beta                 77.576(6)
_cell_angle_gamma                66.012(8)
_cell_formula_units_Z            2
_cell_length_a                   10.6270(9)
_cell_length_b                   11.6160(10)
_cell_length_c                   15.3245(10)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5300
_cell_measurement_theta_min      3.4810
_cell_volume                     1680.8(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14330
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.895
_exptl_absorpt_coefficient_mu    0.704
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             788
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_exptl_crystal_size_mid          0.200
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5919
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0633P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3717
_reflns_number_total             5919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02038a2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7704924--7704929.cif.'
_cod_database_code               7704925
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              60497