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_7229828
_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 O10 S Zn2, 2.75(C3 H7 N O)'
_chemical_formula_sum            'C56.25 H49.25 N6.75 O12.75 S Zn2'
_chemical_formula_weight         1186.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-14
_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                 109.8973(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8009(3)
_cell_length_b                   24.9586(4)
_cell_length_c                   15.8871(3)
_cell_measurement_reflns_used    7350
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.3120
_cell_measurement_theta_min      4.6200
_cell_volume                     5518.50(19)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -45.00    7.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -90.0000 52

  2 omega  -50.00   25.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -150.0000 75

  3 omega  -36.00   -9.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  -60.0000 27

  4 omega  -82.00  -55.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  -60.0000 27

  5 omega   40.00   84.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000   60.0000 44

  6 omega   37.00   69.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  150.0000 32

  7 omega   91.00  156.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351   45.0000   30.0000 65

  8 omega  144.00  170.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351  125.0000   90.0000 26

  9 omega   55.00   90.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000 -150.0000 35

 10 omega   40.00   98.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000  -90.0000 58

 11 omega   42.00   95.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000    0.0000 53

 12 omega   27.00   92.00   1.0000    5.8800
omega____ theta____ kappa____ phi______ frames
    -       43.1514 -125.0000  120.0000 65

 13 omega   27.00   96.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -94.0000  -90.0000 69

 14 omega   37.00   78.00   1.0000   23.5100
omega____ theta____ kappa____ phi______ frames
    -      106.0351 -125.0000 -150.0000 41
;
_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      0.0757648000
_diffrn_orient_matrix_UB_12      -0.0267072000
_diffrn_orient_matrix_UB_13      -0.0329233000
_diffrn_orient_matrix_UB_21      0.0052618000
_diffrn_orient_matrix_UB_22      0.0512695000
_diffrn_orient_matrix_UB_23      -0.0521990000
_diffrn_orient_matrix_UB_31      0.0804632000
_diffrn_orient_matrix_UB_32      0.0217171000
_diffrn_orient_matrix_UB_33      0.0825922000
_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     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10910
_diffrn_reflns_point_group_measured_fraction_full 0.575
_diffrn_reflns_point_group_measured_fraction_max 0.575
_diffrn_reflns_theta_full        67.066
_diffrn_reflns_theta_max         67.066
_diffrn_reflns_theta_min         3.542
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28566
_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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         5666
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0746P)^2^+1.0434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.148
_reflns_Friedel_fraction_full    0.149
_reflns_Friedel_fraction_max     0.149
_reflns_number_gt                5379
_reflns_number_total             5666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01933e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7229827--7229830.cif.'
_cod_original_cell_volume        5518.50(18)
_cod_database_code               7229828
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(N6) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(C50) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O11(0.75) N5(0.75) C49(0.75) H49(0.75) C50(0.75) H50A(0.75)
 H50B(0.75) H50C(0.75) C51(0.75) H51A(0.75) H51B(0.75) H51C(0.75)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C37(H37), C38(H38),
 C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C52(H52), C49(H49),
  C55(H55)
4.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'