A novel three-dimensional zinc(II) coordination polymer based on 3,3'-{[1,3-phenylenebis(methylene)]bis(oxy)}dibenzoic acid and 1,4-bis(pyridin-4-yl)benzene: synthesis, crystal structure and photocatalytic properties
Xue, Yun-Shan; Cheng, Wei-Wei; Chen, Zhuo-Lin; Kong, Weili; Zhang, Jun; Acta Crystallographica Section C 76 (2020) 353–358; doi:10.1107/S2053229620004052

data_2022001
_publ_section_title
;
 A novel three-dimensional zinc(II) coordination polymer based on
 3,3'-{[1,3-phenylenebis(methylene)]bis(oxy)}dibenzoic acid and
 1,4-bis(pyridin-4-yl)benzene: synthesis, crystal structure and
 photocatalytic properties
;
_journal_coeditor_code           QS3090
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              353
_journal_page_last               358
_journal_paper_doi               10.1107/S2053229620004052
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Zn (C22 H16 O6) (C16 H12 N2)], C16 H12 N2'
_chemical_formula_moiety         'C38 H28 N2 O6 Zn1, 4(C16 H12 N2)'
_chemical_formula_sum            'C54 H40 N4 O6 Zn'
_chemical_formula_weight         3625.07
_chemical_name_systematic
'Poly[[[1,4-bis(pyridin-4-yl)benzene](\m~3~-3,3'-{[1,3-phenylenebis(methylene)]bis(oxy)}dibenzoato)zinc(II)] 1,4-bis(pyridin-4-yl)benzene]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 114.4010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4164(10)
_cell_length_b                   26.2567(15)
_cell_length_c                   20.0775(12)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.162
_cell_volume                     8361.3(8)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37653
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         1.500
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.8812
_exptl_absorpt_correction_T_min  0.8292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0333P)^2^+9.9833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                8739
_reflns_number_total             9583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3090sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C54 H40 N4 O6 Zn1'
_cod_database_code               2022001
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.881
_shelx_hkl_checksum              14109
_shelx_res_checksum              58465
_cod_database_fobs_code 2022001