Poly[hemi(hexaaquazinc) [[μ~2~-1,3-bis(1,2,4-triazol-1-yl)methane](μ~2~-5-sulfonatobenzene-1,3-dicarboxylato)zinc] sesquihydrate]
Liu, Shang-Yuan; Tian, Li; Acta Crystallographica Section E 67 (2011) m950–m951; doi:10.1107/S1600536811022835

data_2230577
_publ_section_title
;
 Poly[hemi(hexaaquazinc)
 [[\m~2~-1,3-bis(1,2,4-triazol-1-yl)methane](\m~2~-5-sulfonatobenzene-1,3-dicarboxylato)zinc]
 sesquihydrate]
;
_journal_coeditor_code           BR2168
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m950
_journal_page_last               m951
_journal_paper_doi               10.1107/S1600536811022835
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Zn (H2 O)6]0.5 [Zn (C8 H3 O7 S) (C5 H6 N6)], 1.5H2 O'
_chemical_formula_moiety
'C13 H8 N6 O7 S Zn, 0.5(H12 O6 Zn), 1.5(H2 O)'
_chemical_formula_sum            'C13 H17 N6 O11.5 S Zn1.5'
_chemical_formula_weight         571.48
_chemical_name_systematic
;
Poly[hemi(hexaaquazinc)
[[\m~2~-1,3-bis(1,2,4-triazol-1-yl)methane](\m~2~-5-sulfonatobenzene-
1,3-dicarboxylato)zinc] sesquihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.812(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2611(3)
_cell_length_b                   16.9967(4)
_cell_length_c                   11.4808(3)
_cell_measurement_reflns_used    4538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.40
_cell_volume                     1997.88(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SuperNova Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7740
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  0.7674
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.666
_refine_diff_density_min         -0.901
_refine_ls_extinction_coef       0.0045(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3524
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0939P)^2^+1.3769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                2763
_reflns_number_total             3524
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2168.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H17 N6 O11.50 S Zn1.50'
_cod_database_code               2230577
_cod_database_fobs_code          2230577