Assembly of ZnII-coordination polymers constructed from benzothiadiazole functionalized bipyridines and V-shaped dicarboxylic acids: topology variety, photochemical and visible-light-driven photocatalytic properties
Song, Wei-Chao; Liang, Ling; Cui, Xun-Zhe; Wang, Xiu-Guang; Yang, En-Cui; Zhao, Xiao-Jun; CrystEngComm 20 (2018) 668–; doi:10.1039/C7CE01933E

data_7229829
_publ_section_title
;
 Assembly of ZnII-coordination polymers constructed from benzothiadiazole
 functionalized bipyridines and V-shaped dicarboxylic acids: topology
 variety, photochemical and visible-light-driven photocatalytic properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              668
_journal_paper_doi               10.1039/C7CE01933E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C116 H78 N12 O22 S3 Zn4'
_chemical_formula_weight         2349.56
_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-2014/7
_audit_update_record
;
2017-11-02 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                95.510(4)
_cell_angle_beta                 104.353(4)
_cell_angle_gamma                116.956(5)
_cell_formula_units_Z            1
_cell_length_a                   13.3978(6)
_cell_length_b                   14.4690(8)
_cell_length_c                   15.9117(5)
_cell_measurement_reflns_used    6828
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.8450
_cell_measurement_theta_min      3.9050
_cell_volume                     2584.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17508
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.531
_exptl_absorpt_coefficient_mu    2.295
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;The unit cell contains 2 water  molecules 
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         2.214
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         9213
_refine_ls_number_restraints     1137
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1777P)^2^+0.3747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2333
_refine_ls_wR_factor_ref         0.2729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6865
_reflns_number_total             9213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01933e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7229827--7229830.cif.'
_cod_original_cell_volume        2584.9(2)
_cod_database_code               7229829
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              13548
_shelx_fab_checksum              75794