Bis[(1<i>S</i>,1'<i>S</i>)-1,1'-(4-amino-4<i>H</i>-1,2,4-triazole-3,5-diyl)diethanol-κ<i>N</i>^1^]bis(nitrato-κ<i>O</i>)zinc
Liu, Xun-Gao; Shen, Liang; Cai, Qi-Suo; Luo, Ma; Acta Crystallographica Section E 68 (2012) m191–m192; doi:10.1107/S1600536812001754

data_2233432
_publ_section_title
;
 Bis[(1<i>S</i>,1'<i>S</i>)-1,1'-(4-amino-4<i>H</i>-1,2,4-triazole-3,5-diyl)diethanol-\k<i>N</i>^1^]bis(nitrato-\k<i>O</i>)zinc
;
_journal_coeditor_code           FF2051
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m191
_journal_page_last               m192
_journal_paper_doi               10.1107/S1600536812001754
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (N O3)2 (C6 H12 N4 O2)2]'
_chemical_formula_moiety         'C12 H24 N10 O10 Zn'
_chemical_formula_sum            'C12 H24 N10 O10 Zn'
_chemical_formula_weight         533.78
_chemical_name_systematic
;
Bis[(1<i>S</i>,1'<i>S</i>)-1,1'-(4-amino-4<i>H</i>-1,2,4-triazole-3,5-
diyl)diethanol-\k<i>N</i>^1^]bis(nitrato-\k<i>O</i>)zinc
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1252(7)
_cell_length_b                   12.1252(7)
_cell_length_c                   14.6108(17)
_cell_measurement_reflns_used    7446
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.67
_cell_volume                     2148.1(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Putz, 2007)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       '\f and \w 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7446
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.227
_refine_ls_abs_structure_details 'Flack (1983), 993 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.022(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2463
_refine_ls_number_restraints     378
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0455P)^2^+0.2512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                2154
_reflns_number_total             2463
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2051.cif
_cod_data_source_block           I
_cod_database_code               2233432
_cod_database_fobs_code          2233432