A one-dimensional zinc(II) coordination polymer with a three-dimensional supramolecular architecture incorporating 1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-tetrazole and adipate
Liu, Chun-Li; Huang, Qiu-Ying; Meng, Xiang-Ru; Acta Crystallographica Section C 72 (2016) 1002–1006; doi:10.1107/S205322961601874X

data_2020680
_publ_section_title
;
 A one-dimensional zinc(II) coordination polymer with a three-dimensional
 supramolecular architecture incorporating
 1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-tetrazole and adipate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1002
_journal_page_last               1006
_journal_paper_doi               10.1107/S205322961601874X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn (C6 H8 O4) (C9 H8 N6)2], H2 O'
_chemical_formula_moiety         'C24 H24 N12 O4 Zn, H2 O'
_chemical_formula_sum            'C24 H26 N12 O5 Zn'
_chemical_formula_weight         627.94
_chemical_name_systematic
'<i>catena</i>-Poly[[[bis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-tetrazole-\k<i>N</i>^3^}zinc(II)]-\m-hexane-1,6-dicarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^6^,<i>O</i>^6'^] monohydrate]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.861(3)
_cell_length_b                   10.521(2)
_cell_length_c                   18.634(4)
_cell_measurement_reflns_used    5974
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8565
_cell_measurement_theta_min      2.2229
_cell_volume                     2717.4(10)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.430
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+1.5835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                2546
_reflns_number_total             2673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3103sup1.cif
_cod_data_source_block           I
_cod_database_code               2020680
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.869
_shelx_hkl_checksum              56036
_shelx_res_checksum              19391
_cod_database_fobs_code 2020680