Two-dimensional Zn^II^ and one-dimensional Co^II^ coordination polymers based on benzene-1,4-dicarboxylate and pyridine ligands
Zhou, Li-Juan; Han, Chang-Bao; Wang, Yu-Ling; Acta Crystallographica Section C 72 (2016) 133–138; doi:10.1107/S2053229616000814

data_2020402
_publ_section_title
;
 Two-dimensional Zn^II^ and one-dimensional Co^II^ coordination polymers
 based on benzene-1,4-dicarboxylate and pyridine ligands
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              133
_journal_page_last               138
_journal_paper_doi               10.1107/S2053229616000814
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co (C8 H4 O4) (C5 H5 N)2 (H2 O)]'
_chemical_formula_moiety         'C18 H16 Co N2 O5'
_chemical_formula_sum            'C18 H16 Co N2 O5'
_chemical_formula_weight         399.26
_chemical_name_systematic
<i>catena</i>-Poly[aqua(\m~3~-benzene-1,4-dicarboxylato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'')bis(pyridine-\k<i>N</i>)cobalt(II)]
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 117.0320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8487(11)
_cell_length_b                   8.9363(5)
_cell_length_c                   20.7360(11)
_cell_measurement_reflns_used    4453
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.53
_cell_volume                     3441.3(3)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \w
_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  0.0198
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.429
_diffrn_reflns_theta_min         2.952
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0385P)^2^+2.2146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                3306
_reflns_number_total             3843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3027sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2020401--2020402.cif.'
_cod_database_code               2020402
_cod_database_fobs_code          2020402
_shelx_hkl_checksum              264
_shelx_res_checksum              71261