Poly[[{μ~4~-3-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzoato}zinc(II)] hemihydrate]: a novel two-dimensional framework formed by self-association of zinc(II) sulfate with 3-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzoic acid
Duan, Li; Wu, Xiang-Wen; Ma, Jian-Ping; Dong, Yu-Bin; Acta Crystallographica Section C 66 (2010) m149–m151; doi:10.1107/S0108270110014988

data_2017688
_publ_section_title
;
 Poly[[{\m~4~-3-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzoato}zinc(II)]
 hemihydrate]: a novel two-dimensional framework formed by
 self-association of zinc(II) sulfate with
 3-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzoic acid
;
_journal_coeditor_code           SQ3238
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m149
_journal_page_last               m151
_journal_paper_doi               10.1107/S0108270110014988
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn2 (C10 H8 N3 O2)4] , H2 O'
_chemical_formula_moiety         'C40 H34 N12 O9 Zn2'
_chemical_formula_sum            'C40 H34 N12 O9 Zn2'
_chemical_formula_weight         957.53
_chemical_name_systematic
;
Poly[[{\m~4~-3-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzoato}zinc(II)]
hemihydrate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.875(3)
_cell_length_b                   13.142(3)
_cell_length_c                   22.166(4)
_cell_measurement_reflns_used    3341
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.091
_cell_measurement_theta_min      2.324
_cell_volume                     4041.9(15)
_computing_cell_refinement       'SMART (Bruker, ????)'
_computing_data_collection       'SMART (Bruker, ????)'
_computing_data_reduction        'SAINT (Bruker, ????)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19051
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.9059
_exptl_absorpt_correction_T_min  0.5604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3572
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0591P)^2^+2.1694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                2598
_reflns_number_total             3572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3238.cif
_cod_data_source_block           I
_cod_original_cell_volume        4041.9(13)
_cod_original_sg_symbol_Hall     -P2ac2ab
_cod_database_code               2017688
_cod_database_fobs_code          2017688