Poly[bis(μ~3~-benzene-1,3-dicarboxylato)[μ~2~-4,4'-(propane-1,3-diyl)dipyridine]dizinc(II)]
Chia-Her Lin; Tai-Hsing Tsao; Acta Crystallographica Section E 63 (2007) m2341–m2341; doi:10.1107/S160053680703509X

data_2214995
_publ_section_title
Poly[bis(\m~3~-benzene-1,3-dicarboxylato)[\m~2~-4,4'-(propane-1,3-diyl)dipyridine]dizinc(II)]
_journal_coeditor_code           BT2441
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2341
_journal_page_last               m2341
_journal_paper_doi               10.1107/S160053680703509X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn2 (C8 H4 O4)2 (C13 H14 N2)]'
_chemical_formula_moiety         'C29 H22 N2 O8 Zn2'
_chemical_formula_sum            'C29 H22 N2 O8 Zn2'
_chemical_formula_weight         657.23
_chemical_name_systematic
;
Poly[bis(\m~3~-benzene-1,3-dicarboxylato)[\m~2~-4,4'-(propane-1,3-\
diyl)dipyridine]dizinc(II)]
;
_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           SHELXL97
_cell_angle_alpha                80.7050(10)
_cell_angle_beta                 72.9900(10)
_cell_angle_gamma                75.5190(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4165(3)
_cell_length_b                   9.8777(3)
_cell_length_c                   15.2418(5)
_cell_measurement_reflns_used    3205
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.37
_cell_volume                     1306.61(7)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9800
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_correction_T_min  0.7863
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1083P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                4724
_reflns_number_total             6441
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2441.cif
_cod_data_source_block           I
_cod_database_code               2214995
_cod_database_fobs_code          2214995