Thiophene insertion for continuous modulation of the photoelectronic properties of triphenylamine-based metal‒organic frameworks for photocatalytic sulfonylation‒cyclisation of activated alkenes
Zhang, Tiexin; Shi, Yusheng; Zhang, Sen; Jia, Chen; He, Cheng; Duan, Chunying; New Journal of Chemistry 42 (2018) 18448–; doi:10.1039/C8NJ04151B

data_7057825
_publ_section_title
;
 Thiophene insertion for continuous modulation of the photoelectronic
 properties of triphenylamine-based metal--organic frameworks for
 photocatalytic sulfonylation--cyclisation of activated alkenes
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18448
_journal_paper_doi               10.1039/C8NJ04151B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C64 H46 N4 O15 S4 Zn4'
_chemical_formula_sum            'C64 H46 N4 O15 S4 Zn4'
_chemical_formula_weight         1500.77
_chemical_name_systematic        Zn-BCTA
_chemical_properties_physical    Photo-sensitive
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-08-10 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 132.2510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.7017(17)
_cell_length_b                   54.218(3)
_cell_length_c                   23.843(2)
_cell_measurement_reflns_used    9309
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      23.8455
_cell_measurement_theta_min      2.2485
_cell_volume                     31292(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            431251
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         431251
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6096
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Solvothermal method'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         27556
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                18664
_reflns_number_total             27556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj04151b2.cif
_cod_data_source_block           p
_cod_depositor_comments          'Adding full bibliography for 7057825.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7057825