Crystal structure of bis[(5-amino-1<i>H</i>-1,2,4-triazol-3-yl-κ<i>N</i>^4^)acetato-κ<i>O</i>]diaquanickel(II) dihydrate
Chernyshev, Victor M.; Chernysheva, Anna V.; Abagyan, Raisa S.; Rybakov, Victor B.; Acta Crystallographica Section E 70 (2014) 286–289; doi:10.1107/S1600536814021436

data_2240039
_publ_section_title
;
 Crystal structure of
 bis[(5-amino-1<i>H</i>-1,2,4-triazol-3-yl-\k<i>N</i>^4^)acetato-\k<i>O</i>]diaquanickel(II)
 dihydrate
;
_journal_coeditor_code           WM5066
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              286
_journal_page_last               289
_journal_paper_doi               10.1107/S1600536814021436
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          ' '
_chemical_formula_moiety         'C8 H14 N8 Ni O6, 2(H2 O)'
_chemical_formula_sum            'C8 H18 N8 Ni O8'
_chemical_formula_weight         412.99
_chemical_name_systematic
'Bis[(5-amino-1<i>H</i>-1,2,4-triazol-3-yl-\k<i>N</i>^4^)acetato-\k<i>O</i>]diaquanickel(II) dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.91(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6270(17)
_cell_length_b                   7.2603(16)
_cell_length_c                   13.580(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.87
_cell_measurement_theta_min      10.79
_cell_volume                     751.6(3)
_computing_cell_refinement
;
<i>CAD-4 EXPRESS</i> (Enraf--Nonius, 1994)
;
_computing_data_collection
;
<i>CAD-4 EXPRESS</i> (Enraf--Nonius, 1994)
;
_computing_data_reduction
;
<i>XCAD4</i> (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2013</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w-scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1706
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         20.968
_diffrn_reflns_theta_min         2.368
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_correction_T_min  0.9447
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            'Light green'
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1640
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.4670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                1215
_reflns_number_total             1640
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5066sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240039
_cod_database_fobs_code          2240039
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.870
_shelx_hkl_checksum              33747
_shelx_res_checksum              88905
_shelxl_version_number           .2013