<i>catena</i>-Poly[[[bis(thiocyanato-κ<i>N</i>)zinc]bis[μ-1,3,5-tris(1<i>H</i>-1,2,4-triazol-1-ylmethyl)benzene-κ^2^<i>N</i>^4^:<i>N</i>^4'^]] monohydrate]
Li, Qing-Xia; Shi, Xian-Ju; Chen, Lai-Cheng; Acta Crystallographica Section E 68 (2012) m1299–; doi:10.1107/S1600536812039256

data_2236173
_publ_section_title
;
 <i>catena</i>-Poly[[[bis(thiocyanato-\k<i>N</i>)zinc]bis[\m-1,3,5-tris(1<i>H</i>-1,2,4-triazol-1-ylmethyl)benzene-\k^2^<i>N</i>^4^:<i>N</i>^4'^]]
 monohydrate]
;
_journal_coeditor_code           DS2211
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1299
_journal_paper_doi               10.1107/S1600536812039256
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (N C S)2 (C15 H15 N9)2], H2 O'
_chemical_formula_moiety         'C32 H30 N20 S2 Zn, H2 O1'
_chemical_formula_sum            'C32 H32 N20 O S2 Zn'
_chemical_formula_weight         842.27
_chemical_name_systematic
;
<i>catena</i>-Poly[[[bis(thiocyanato-\k<i>N</i>)zinc]bis[\m-1,3,5-
tris(1<i>H</i>-1,2,4-triazol-1-ylmethyl)benzene-\k^2^<i>N</i>^4^:<i>N</i>^4'^]]
monohydrate]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.01(3)
_cell_angle_beta                 85.40(3)
_cell_angle_gamma                89.55(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5766(17)
_cell_length_b                   9.5036(19)
_cell_length_c                   11.723(2)
_cell_measurement_reflns_used    2773
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8485
_cell_measurement_theta_min      2.1759
_cell_volume                     938.0(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2006)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       '\w and \f 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11566
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.8793
_exptl_absorpt_correction_T_min  0.8524
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4444
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.311
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.3475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                3972
_reflns_number_total             4444
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2211.cif
_cod_data_source_block           I
_cod_database_code               2236173
_cod_database_fobs_code          2236173