Tris(oxamide dioxime-κ^2^<i>N</i>,<i>N</i>')nickel(II) sulfate pentahydrate
Belombe, Michel M.; Nenwa, Justin; Mbiangue, Yves A.; T. Fokwa, Boniface P.; Dronskowski, Richard; Acta Crystallographica Section E 64 (2008) m1440–m1441; doi:10.1107/S1600536808033278

data_2219803
_publ_section_title
;
 Tris(oxamide dioxime-\k^2^<i>N</i>,<i>N</i>')nickel(II) sulfate
 pentahydrate
;
_journal_coeditor_code           CI2663
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1440
_journal_page_last               m1441
_journal_paper_doi               10.1107/S1600536808033278
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C2 H6 N4 O2)3] S O4 , 5H2 O'
_chemical_formula_moiety         'C6 H18 N12 Ni O6 2+ , S O4 2- , 5H2 O'
_chemical_formula_sum            'C6 H28 N12 Ni O15 S'
_chemical_formula_weight         599.17
_chemical_name_systematic
;
Tris(oxamide dioxime-\k^2^<i>N</i>,<i>N</i>')nickel(II) sulfate pentahydrate
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                86.077(3)
_cell_angle_beta                 77.769(3)
_cell_angle_gamma                72.868(3)
_cell_formula_units_Z            4
_cell_length_a                   12.3141(16)
_cell_length_b                   14.0458(17)
_cell_length_c                   14.7734(18)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      1.41
_cell_volume                     2386.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33235
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         11834
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0532
_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^)+(0.085P)^2^+2.9067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                9771
_reflns_number_total             11834
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2663.cif
_cod_data_source_block           I
_cod_database_code               2219803
_cod_database_fobs_code          2219803