<i>catena</i>-Poly[[[tetraaquazinc(II)]-μ-4-amino-3,5-di-3-pyridyl-4<i>H</i>-1,2,4-triazole] sulfate monohydrate] and poly[[bis(μ-4-amino-3,5-di-4-pyridyl-4<i>H</i>-1,2,4-triazole)diaquacopper(II)] dinitrate octahydrate]
Wang, Hai-Ying; Ma, Jian-Ping; Huang, Ru-Qi; Dong, Yu-Bin; Acta Crystallographica Section C 65 (2009) m211–m214; doi:10.1107/S0108270109015066

data_2017157
_publ_section_title
;<i>catena</i>-Poly[[[tetraaquazinc(II)]-\m-4-amino-3,5-di-3-pyridyl-4<i>H</i>-1,2,4-triazole]
 sulfate monohydrate] and
 poly[[bis(\m-4-amino-3,5-di-4-pyridyl-4<i>H</i>-1,2,4-triazole)diaquacopper(II)]
 dinitrate octahydrate]
;
_journal_coeditor_code           SQ3191
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m211
_journal_page_last               m214
_journal_paper_doi               10.1107/S0108270109015066
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C12 H10 N6) (H2 O)4] S O4, H2 O'
_chemical_formula_moiety         'C12 H18 N6 O4 Zn 2+, S O4 2-, H2 O'
_chemical_formula_sum            'C12 H20 N6 O9 S Zn'
_chemical_formula_weight         489.77
_chemical_name_systematic
;
<i>catena</i>-poly[[[tetraaquazinc(II)]-\m-
4-amino-3,5-di-3-pyridyl-4<i>H</i>-1,2,4-triazole] sulfate monohydrate]
;
_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                 114.121(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3593(19)
_cell_length_b                   17.437(3)
_cell_length_c                   11.532(2)
_cell_measurement_reflns_used    2449
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.569
_cell_measurement_theta_min      2.260
_cell_volume                     1901.2(6)
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9776
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.8557
_exptl_absorpt_correction_T_min  0.6935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.674
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0543P)^2^+2.2894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                2790
_reflns_number_total             3346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sq3191.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               2017157
_cod_database_fobs_code          2017157