Dihistaminedisaccharinatonickel(II)
Bulut, İclal; Paşaoğlu, Hümeyra; Kaştaş, Gökhan; Bulut, Ahmet; Acta Crystallographica Section E 63 (2007) m2409–m2410; doi:10.1107/S1600536807040780

data_2214990
_publ_section_title
;
 Dihistaminedisaccharinatonickel(II)
;
_journal_coeditor_code           BR2052
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2409
_journal_page_last               m2410
_journal_paper_doi               10.1107/S1600536807040780
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C7 H4 N1 O3 S1)2 (C5 H9 N3)2]'
_chemical_formula_moiety         'C24 H26 N8 Ni O6 S2'
_chemical_formula_sum            'C24 H26 N8 Ni O6 S2'
_chemical_formula_weight         645.36
_chemical_name_common
;
Dihistaminedisaccharinatonickel(II)
;
_chemical_name_systematic
;
bis[2-(1H-imidazol-4-yl)ethanamine]disaccharinatonickel(II)
;
_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           SHELXL-97
_cell_angle_alpha                93.728(8)
_cell_angle_beta                 103.541(8)
_cell_angle_gamma                109.994(8)
_cell_formula_units_Z            1
_cell_length_a                   7.7508(8)
_cell_length_b                   8.9840(9)
_cell_length_c                   10.8167(11)
_cell_measurement_reflns_used    25242
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      1.96
_cell_volume                     679.40(13)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       9
_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       -13
_diffrn_reflns_number            9525
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.8783
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.524
_exptl_crystal_size_mid          0.473
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.758
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0852P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                2420
_reflns_number_total             2667
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2052.cif
_cod_data_source_block           I
_cod_database_code               2214990
_cod_database_fobs_code          2214990