Selective photooxidation of sulfides mediated by singlet oxygen using visible-light-responsive coordination polymers.
Liang, Xiao; Guo, Zhifen; Wei, Hongxia; Liu, Xin; Lv, Hui; Xing, Hongzhu; Chemical communications (Cambridge, England) 54 (2018) 13002–13005; doi:10.1039/c8cc07585a

data_7122507
_publ_section_title
;
 Selective photooxidation of sulfides mediated by singlet oxygen using
 visible-light-responsive coordination polymers.
;
_journal_issue                   92
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13002
_journal_page_last               13005
_journal_paper_doi               10.1039/c8cc07585a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C72 H50 N2 O10 Zn2'
_chemical_formula_weight         1233.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-04-27 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                82.056(2)
_cell_angle_beta                 85.336(2)
_cell_angle_gamma                80.416(2)
_cell_formula_units_Z            2
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_cell_length_b                   19.7481(7)
_cell_length_c                   20.1000(8)
_cell_measurement_reflns_used    3203
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      1.95
_cell_volume                     2834.91(17)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35920
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.816
_diffrn_reflns_theta_max         24.816
_diffrn_reflns_theta_min         2.748
_exptl_absorpt_coefficient_mu    0.913
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       needle
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         5925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+3.6323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4722
_reflns_number_total             5938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07585a2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7122507.cif.'
_cod_database_code               7122507
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              9269