A one-dimensional zinc(II) coordination polymer based on mixed multidentate <i>N</i>- and <i>O</i>-donor ligands
Huang, Qiu-Ying; Zhang, Yu-Hong; Meng, Xiang-Ru; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615005422

data_2019906
_publ_section_title
;
 A one-dimensional zinc(II) coordination polymer based on mixed
 multidentate <i>N</i>- and <i>O</i>-donor ligands
;
_journal_coeditor_code           SK3580
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615005422
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn (C5 H6 O4) (C9 H8 N6)], C H4 O'
_chemical_formula_moiety         'C14 H14 N6 O4 Zn, C H4 O'
_chemical_formula_sum            'C15 H18 N6 O5 Zn'
_chemical_formula_weight         427.72
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis({1-[(1<i>H</i>-benzoimidazol-2-yl-\
\k<i>N</i>^3^)methyl]-1<i>H</i>-tetrazole}zinc(II))-bis(\m~4~-pentane-1,5-\
dioato-1:2:1':2'\k^4^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^5^:<i>O</i>^5'^)]
methanol disolvate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                80.91(3)
_cell_angle_beta                 71.17(3)
_cell_angle_gamma                81.95(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0054(16)
_cell_length_b                   9.972(2)
_cell_length_c                   11.451(2)
_cell_measurement_reflns_used    3051
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8406
_cell_measurement_theta_min      1.8927
_cell_volume                     850.5(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.991
_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  0.0247
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9586
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.843
_diffrn_reflns_theta_min         1.893
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.8188
_exptl_absorpt_correction_T_min  0.7653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       Prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0313P)^2^+0.5410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                3705
_reflns_number_total             4009
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3580sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        850.4(3)
_cod_database_code               2019906
_cod_database_fobs_code          2019906
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.819
_shelx_hkl_checksum              66930
_shelx_res_checksum              57845