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_7704928
_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            'C56 H44 N8 O12 S2 Zn2'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
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_cell_length_b                   9.9015(5)
_cell_length_c                   14.6288(7)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.40
_cell_volume                     1212.19(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_number            20636
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_min         2.093
_exptl_absorpt_coefficient_mu    1.155
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.017
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.089
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+1.5130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0908
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_reflns_number_gt                5436
_reflns_number_total             6029
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02038a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7704924--7704929.cif.'
_cod_database_code               7704928
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.846
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