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_2020401
_publ_section_title
;
 Two-dimensional Zn^II^ and one-dimensional Co^II^ coordination polymers
 based on benzene-1,4-dicarboxylate and pyridine ligands
;
_journal_coeditor_code           LF3027
_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          '[Zn (C8 H4 O2) (C5 H5 N)]'
_chemical_formula_moiety         'C13 H9 N O4 Zn'
_chemical_formula_sum            'C13 H9 N O4 Zn'
_chemical_formula_weight         308.58
_chemical_name_systematic
Poly[(\m~4~-benzene-1,4-dicarboxylato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')(pyridine-\k<i>N</i>)zinc(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.8150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3974(8)
_cell_length_b                   16.5945(19)
_cell_length_c                   10.3281(12)
_cell_measurement_reflns_used    3341
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.38
_cell_volume                     1225.7(2)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0335
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11645
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.455
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0301P)^2^+0.5535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                2309
_reflns_number_total             2810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3027sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2020401--2020402.cif.'
_cod_database_code               2020401
_cod_database_fobs_code          2020401
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.856
_shelx_hkl_checksum              271
_shelx_res_checksum              82259