<i>catena</i>-Poly[[bis(pyridine-κ<i>N</i>)zinc]-μ-5-carboxybenzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^3^]
Yotnoi, Bunlawee; Rujiwatra, Apinpus; Acta Crystallographica Section E 69 (2013) m345–; doi:10.1107/S1600536813014347

data_2237784
_publ_section_title
;
 <i>catena</i>-Poly[[bis(pyridine-\k<i>N</i>)zinc]-\m-5-carboxybenzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^3^]
;
_journal_coeditor_code           CQ2004
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m345
_journal_paper_doi               10.1107/S1600536813014347
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn (C9 H4 O6) (C5 H5 N)2]'
_chemical_formula_moiety         'C19 H14 N2 O6 Zn'
_chemical_formula_sum            'C19 H14 N2 O6 Zn'
_chemical_formula_weight         431.69
_chemical_name_systematic
<i>catena</i>-Poly[[bis(pyridine-\k<i>N</i>)zinc]-\m-5-carboxybenzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^3^]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4850(4)
_cell_length_b                   15.7677(4)
_cell_length_c                   16.7252(4)
_cell_measurement_reflns_used    12396
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.282
_cell_measurement_theta_min      2.331
_cell_volume                     3556.24(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'SHELXL2013 (Sheldrick, 2008) and WinGX (Farrugia, 2012)'
_computing_structure_solution
'SHELXS97 (Sheldrick, 2008) and WinGX (Farrugia, 2012)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.331
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       Block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0343P)^2^+1.2882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                3448
_reflns_number_total             4402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cq2004.cif
_cod_data_source_block           I
_cod_database_code               2237784
_cod_database_fobs_code          2237784
_shelx_hkl_checksum              78733
_shelx_res_checksum              43266
_shelxl_version_number           2.013