Tris(ethylenediamine)nickel(II) bis[2-cyano-2-(oxidoimino)acetamidato]nickelate(II) monohydrate
Andrey I. Buvaylo; Nikolay M. Dudarenko; Igor O. Fritsky; Jolanta Świątek-Kozłowska; Acta Crystallographica Section C 62 (2006) m331–m333; doi:10.1107/S0108270106022323

data_2015471
_publ_section_title
;
 Tris(ethylenediamine)nickel(II)
 bis[2-cyano-2-(oxidoimino)acetamidato]nickelate(II) monohydrate
;
_journal_coeditor_code           DN3007
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m331
_journal_page_last               m333
_journal_paper_doi               10.1107/S0108270106022323
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C2 H8 N2)3] [Ni (C3 H1 N3 O2)2], H2 O'
_chemical_formula_moiety         'C6 H24 N6 Ni 2+, C6 H2 N6 Ni O4 2-, H2 O'
_chemical_formula_sum            'C12 H28 N12 Ni2 O5'
_chemical_formula_weight         537.88
_chemical_name_systematic
;
Tris(ethylenediamine)nickel(II)
bis[2-cyano-2-(oxidoimino)acetamide]nickelate(II) monohydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.119(2)
_cell_length_b                   11.212(2)
_cell_length_c                   19.170(4)
_cell_measurement_reflns_used    6962
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      3.63
_cell_volume                     2098.2(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'KM-4 CCD Software (Kuma Diffraction, 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
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Manufacturer? Model? CCD area-detector'
_diffrn_measurement_method       '\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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6962
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         3.63
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0291P)^2^+6.5482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                2202
_reflns_number_total             2655
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015471
_cod_database_fobs_code          2015471