Bis[ethyl 2-cyano-2-(oxidoimino)acetate]bis(ethylenediamine)nickel(II) hexahydrate
Mikhail P. Azarkh; Nikolay M. Dudarenko; Igor O. Fritsky; Turganbay S. Iskenderov; Jolanta Świątek-Kozłowska; Acta Crystallographica Section E 63 (2007) m9–m11; doi:10.1107/S1600536806048331

data_2211955
_publ_section_title
;
 Bis[ethyl 2-cyano-2-(oxidoimino)acetate]bis(ethylenediamine)nickel(II)
 hexahydrate
;
_journal_coeditor_code           TK2098
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m9
_journal_page_last               m11
_journal_paper_doi               10.1107/S1600536806048331
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C5 H5 N2 O3)2 (C2 H8 N2)2], 6H2 O'
_chemical_formula_moiety         'C14 H26 N8 Ni O6, 6(H2 O)'
_chemical_formula_sum            'C14 H38 N8 Ni O12'
_chemical_formula_weight         569.23
_chemical_name_systematic
;
Bis[ethyl 2-cyano-2-(oxidoimino)acetate]bis(ethylenediamine)nickel(II)
hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.11(3)
_cell_angle_beta                 81.19(3)
_cell_angle_gamma                75.69(3)
_cell_formula_units_Z            1
_cell_length_a                   6.6900(10)
_cell_length_b                   8.833(2)
_cell_length_c                   11.044(2)
_cell_measurement_reflns_used    720
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.5
_cell_volume                     622.6(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'KM-4-CCD Software (Kuma, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 28.26
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.046
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4325
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.50
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2742
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.046
_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^)+(0.058P)^2^+0.4591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.109
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                2332
_reflns_number_total             2742
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2098.cif
_cod_data_source_block           I
_cod_database_code               2211955
_cod_database_fobs_code          2211955