Crystal structure of poly[dichlorido(μ-2,5-dicarboxybenzene-1,4-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^)bis[μ-4'-(pyridin-3-yl)-4,2':6',4''-terpyridine-κ^2^<i>N</i>^1^:<i>N</i>^4'^]dizinc]
Tian, Yue; Xu, Sha-Sha; Su, Jian; Zhang, Yang; Zhao, Shao-Shuai; Tian, Yu-Peng; Acta Crystallographica Section E 72 (2016) 1663–1665; doi:10.1107/S2056989016016285

data_2241910
_publ_section_title
;
 Crystal structure of
 poly[dichlorido(\m-2,5-dicarboxybenzene-1,4-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^)bis[\m-4'-(pyridin-3-yl)-4,2':6',4''-terpyridine-\k^2^<i>N</i>^1^:<i>N</i>^4'^]dizinc]
;
_journal_coeditor_code           XU5893
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1663
_journal_page_last               1665
_journal_paper_doi               10.1107/S2056989016016285
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn2 (C10 H4 O8) Cl2 (C20 H14 N4)2]'
_chemical_formula_moiety         'C25 H16 Cl N4 O4 Zn'
_chemical_formula_sum            'C25 H16 Cl N4 O4 Zn'
_chemical_formula_weight         537.24
_chemical_name_systematic
Poly[dichlorido(\m-2,5-dicarboxybenzene-1,4-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^)bis[\m-4'-(pyridin-3-yl)-4,2':6',4''-terpyridine-\k^2^<i>N</i>^1^:<i>N</i>^4'^]dizinc]
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                61.3960(10)
_cell_angle_beta                 74.2160(10)
_cell_angle_gamma                75.4110(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6557(6)
_cell_length_b                   12.1432(8)
_cell_length_c                   12.5842(9)
_cell_measurement_reflns_used    4113
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.779
_cell_measurement_theta_min      2.471
_cell_volume                     1105.83(13)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7896
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.8125
_exptl_absorpt_correction_T_min  0.7582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.4805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                3435
_reflns_number_total             3840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5893sup1.cif
_cod_data_source_block           I
_cod_database_code               2241910
_cod_database_fobs_code 2241910