Diaquabis(4-amino-3-methyl-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione)nickel(II) Nitrate: a Sulfur‒Nitrogen Chelate
Sen, A. K.; Dubey, S. N.; Squattrito, P. J.; Acta Crystallographica Section C 52 (1996) 865–868; doi:10.1107/S010827019501496X

data_2004695
_publ_section_title
;Diaquabis(4-amino-3-methyl-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione)nickel(II)
 Nitrate: a Sulfur--Nitrogen Chelate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              865
_journal_page_last               868
_journal_paper_doi               10.1107/S010827019501496X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C3 H6 N4 S)2 (H2 O)2] (N O3)2'
_chemical_formula_moiety         '[Ni (C3 H6 N4 S)2 (H2 O)2] (N O3)2'
_chemical_formula_structural     '[Ni (C3 H6 N4 S)2 (H2 O)2] (N O3)2'
_chemical_formula_sum            'C6 H16 N10 Ni O8 S2'
_chemical_formula_weight         479.07
_chemical_name_systematic
;
Diaquabis(1-H-3-methyl-4-amine-5-thione-1,2,4-triazole)nickel(II) nitrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.683(2)
_cell_length_b                   8.888(2)
_cell_length_c                   12.653(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.7
_cell_measurement_theta_min      17.8
_cell_volume                     1763.7(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1991)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_sigmaI/netI    0.074
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1796
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        -0.70
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'emerald green'
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.166
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.056
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0355
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          1052
_reflns_number_total             1796
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1184.cif
_cod_data_source_block           squattrito
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1763.8(9)
_cod_original_formula_sum        'C6 H16 N10 O8 Ni S2 '
_cod_database_code               2004695