Poly[chlorido[μ~4~-2,2'-(2-methyl-1<i>H</i>-benzimidazol-3-ium-1,3-diyl)diacetato]zinc]
Liu, Jia-Qin; Jiang, Zhen-Jü; Xu, Zhi-Hong; Zhang, Yan; Acta Crystallographica Section E 68 (2012) m751–; doi:10.1107/S1600536812020077

data_2234897
_publ_section_title
;
 Poly[chlorido[\m~4~-2,2'-(2-methyl-1<i>H</i>-benzimidazol-3-ium-1,3-diyl)diacetato]zinc]
;
_journal_coeditor_code           BG2452
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m751
_journal_paper_doi               10.1107/S1600536812020077
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C12 H11 N2 O4) Cl]'
_chemical_formula_moiety         'C12 H11 Cl N2 O4 Zn'
_chemical_formula_sum            'C12 H11 Cl N2 O4 Zn'
_chemical_formula_weight         348.05
_chemical_name_systematic
;
Poly[chlorido[\m~4~-2,2'-(2-methyl-1<i>H</i>-benzimidazol-3-ium-
1,3-diyl)diacetato]zinc]
;
_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                 90.540(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1285(17)
_cell_length_b                   13.301(3)
_cell_length_c                   12.804(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.21
_cell_volume                     1214.0(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w 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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6072
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  0.508
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0438P)^2^+0.6356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                2327
_reflns_number_total             2640
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2452.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234897
_cod_database_fobs_code          2234897