Bis(4-amino-3,5-di-2-pyridyl-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^)diaquazinc(II) dinitrate
Hua, Jia; Gao, Lu; Li, Baiyan; Acta Crystallographica Section E 65 (2009) m1106–m1107; doi:10.1107/S1600536809032103

data_2223117
_publ_section_title
;Bis(4-amino-3,5-di-2-pyridyl-1,2,4-triazole-\k^2^<i>N</i>^1^,<i>N</i>^5^)diaquazinc(II)
 dinitrate
;
_journal_coeditor_code           HY2215
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1106
_journal_page_last               m1107
_journal_paper_doi               10.1107/S1600536809032103
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C12 H10 N6)2 (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C24 H22 N12 O Zn 2+, 2(N O3 -), H2 O'
_chemical_formula_sum            'C24 H24 N14 O8 Zn'
_chemical_formula_weight         701.94
_chemical_name_systematic
;
Bis(4-amino-3,5-di-2-pyridyl-1,2,4-triazole-
\k^2^<i>N</i>^1^,<i>N</i>^5^)diaquazinc(II) dinitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.856(3)
_cell_length_b                   9.4185(19)
_cell_length_c                   20.230(4)
_cell_measurement_reflns_used    3210
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.23
_cell_volume                     2828.9(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1999) and 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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13550
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0336P)^2^+4.1918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                2424
_reflns_number_total             3210
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2215.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_cell_volume        2829.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223117
_cod_database_fobs_code          2223117