<i>catena</i>-Poly[bis[bis(1<i>H</i>-benzotriazole)zinc(II)]-μ~4~-benzene-1,2,4,5-tetracarboxylato], a one-dimensional coordination polymer with double chains
Zhe An; Hao Sun; Rong-Shun Wang; Acta Crystallographica Section E 61 (2005) m2157–m2159; doi:10.1107/S1600536805030734

data_2207066
_publ_section_title
;<i>catena</i>-Poly[bis[bis(1<i>H</i>-benzotriazole)zinc(II)]-\m~4~-benzene-1,2,4,5-tetracarboxylato],
 a one-dimensional coordination polymer with double chains
;
_journal_coeditor_code           SG6032
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2157
_journal_page_last               m2159
_journal_paper_doi               10.1107/S1600536805030734
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn2 (C10 H2 O8) (C6 H5 N3)4]'
_chemical_formula_moiety         'C34 H22 N12 O8 Zn2'
_chemical_formula_sum            'C34 H22 N12 O8 Zn2'
_chemical_formula_weight         857.38
_chemical_name_systematic
;
catena-Poly[bis[bis(1H-benzotriazole)zinc(II)]-\m~4~-benzene-
1,2,4,5-trtracarboxylato]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7961(16)
_cell_length_b                   19.346(4)
_cell_length_c                   10.732(2)
_cell_measurement_reflns_used    15373
_cell_measurement_temperature    283(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.14
_cell_volume                     1584.5(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      283(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15373
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0405P)^2^+0.7439P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                2924
_reflns_number_total             3628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg6032.cif
_cod_data_source_block           I
_cod_original_cell_volume        1584.6(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207066
_cod_database_fobs_code          2207066