<i>catena</i>-Poly[[bis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)zinc(II)]-μ-3-carboxyphenoxyacetato-κ^2^<i>O</i>:<i>O</i>']
Gao, Shan; Huo, Li-Hua; Liu, Ji-Wei; Gu, Chang-Sheng; Acta Crystallographica Section E 61 (2005) m494–m495; doi:10.1107/S1600536805003661

data_2205320
_publ_section_title
<i>catena</i>-Poly[[bis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)zinc(II)]-\m-3-carboxyphenoxyacetato-\k^2^<i>O</i>:<i>O</i>']
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m494
_journal_page_last               m495
_journal_paper_doi               10.1107/S1600536805003661
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C9 H6 O5) (C7 H6 N2)2]'
_chemical_formula_moiety         'C23 H18 N4 O5 Zn'
_chemical_formula_sum            'C23 H18 N4 O5 Zn'
_chemical_formula_weight         495.80
_chemical_name_systematic
;catena-Poly[[bis(1H-benzimidazole-\kN^3^)zinc(II)]-\m-3-carboxyphenoxyacetato-
\k^2^O:O']
;
_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
_cell_angle_alpha                116.06(2)
_cell_angle_beta                 100.32(2)
_cell_angle_gamma                104.936(14)
_cell_formula_units_Z            2
_cell_length_a                   10.580(3)
_cell_length_b                   11.356(3)
_cell_length_c                   11.492(3)
_cell_measurement_reflns_used    8851
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.42
_cell_volume                     1128.4(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10127
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.3509P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                3129
_reflns_number_total             5055
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            ng6101.cif
_cod_data_source_block           I
_cod_database_code               2205320
_cod_database_fobs_code          2205320