A new Zn^II^ coordination polymer based on 4-(pyridin-4-yl)benzoic and formic acids: <i>in-situ</i> synthesis, crystal structure and luminescence properties
Luo, Fuming; Tang, Guodong; Zhang, Jinfang; Acta Crystallographica Section C 74 (2018) 1133–1137; doi:10.1107/S205322961801269X

data_2021235
_publ_section_title
;
 A new Zn^II^ coordination polymer based on 4-(pyridin-4-yl)benzoic and
 formic acids: <i>in-situ</i> synthesis, crystal structure and
 luminescence properties
;
_journal_coeditor_code           SK3707
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1133
_journal_page_last               1137
_journal_paper_doi               10.1107/S205322961801269X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Zn (C12 H8 N O2) (C H O2)]'
_chemical_formula_moiety         'C13 H9 N O4 Zn'
_chemical_formula_sum            'C13 H9 N O4 Zn'
_chemical_formula_weight         308.58
_chemical_name_common            '[Zn(4-pbc)(HCOO)]~<i>n</i>~'
_chemical_name_systematic
Poly[(\m~2~-formato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>)[\m~2~-4-(pyridin-4-yl)benzoato-\k^3^<i>N</i>:<i>O</i>,<i>O</i>']zinc(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 109.699(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8902(8)
_cell_length_b                   21.9049(13)
_cell_length_c                   8.8786(5)
_cell_measurement_reflns_used    7847
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.0733
_cell_measurement_theta_min      3.0658
_cell_volume                     2360.2(2)
_computing_cell_refinement
;
APEX2 (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
APEX2 (Bruker, 2015)
;
_computing_molecular_graphics
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7683
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.131
_diffrn_reflns_theta_min         3.066
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0327
_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^)+0.7028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                3581
_reflns_number_total             4661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3707sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2021235.cif.'
_cod_database_code               2021235
_cod_database_fobs_code          2021235
_shelx_estimated_absorpt_t_min   0.634
_shelx_estimated_absorpt_t_max   0.770
_shelx_hkl_checksum              86159
_shelx_res_checksum              15090