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_7229830
_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_moiety         'C48 H30 N4 O12 S3 Zn2'
_chemical_formula_sum            'C48 H30 N4 O12 S3 Zn2'
_chemical_formula_weight         1081.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-11-02 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.098(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5045(3)
_cell_length_b                   23.0471(4)
_cell_length_c                   15.8666(4)
_cell_measurement_reflns_used    4216
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.0160
_cell_measurement_theta_min      4.0610
_cell_volume                     4507.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   25.00   51.00   1.0000    2.4000
omega____ theta____ kappa____ phi______ frames
    -       43.1514   38.0000   60.0000 26

  2 omega   45.00   72.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  -30.0000 27

  3 omega   38.00  118.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -77.0000    0.0000 80

  4 omega   80.00  108.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -94.0000   90.0000 28

  5 omega   39.00   94.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000   60.0000 55

  6 omega   87.00  178.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351   30.0000   90.0000 91

  7 omega   96.00  169.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351   61.0000  150.0000 73

  8 omega   34.00   70.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  150.0000 36

  9 omega   27.00   54.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -94.0000   90.0000 27

 10 omega   43.00   70.00   1.0000    2.4000
omega____ theta____ kappa____ phi______ frames
    -       43.1514 -125.0000 -180.0000 27

 11 omega  -50.00   23.00   1.0000    2.4000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -120.0000 73

 12 omega -105.00   -9.00   1.0000    2.4000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -77.0000   60.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0978066000
_diffrn_orient_matrix_UB_12      -0.0149898000
_diffrn_orient_matrix_UB_13      0.0223868000
_diffrn_orient_matrix_UB_21      0.0387430000
_diffrn_orient_matrix_UB_22      -0.0634670000
_diffrn_orient_matrix_UB_23      0.0185091000
_diffrn_orient_matrix_UB_31      0.0675569000
_diffrn_orient_matrix_UB_32      0.0147052000
_diffrn_orient_matrix_UB_33      0.1023037000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8513
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.604
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+15.8830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3534
_reflns_number_total             4017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01933e2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7229827--7229830.cif.'
_cod_database_code               7229830
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C5-C4
 1.22 with sigma of 0.01
3. Rigid bond restraints
 C14, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: S1(0.5) N2(0.5) N3(0.5) C5(0.5) H5(0.5) C6(0.5) C7(0.5) C8(0.5)
 C9(0.5) C10(0.5) H10(0.5) C11(0.5) H11(0.5) C13(0.5) H13(0.5) C12(0.5)
 H12(0.5) C4(0.5) H4(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C10(H10), C11(H11), C13(H13), C15(H15), C16(H16),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29),
  C12(H12), C4(H4)
6.b Fitted hexagon refined as free rotating group:
 C6(C7,C8,C9,C10,C11)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'