[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(benzimidazol-2-ylmethyl)ethane-1,2-diamine]nickel(II) dichloride trimethanol solvate
Ya-Mei Pei; Xiang-Gao Meng; Chun-Shan Zhou; Li, Wang; Acta Crystallographica Section E 63 (2007) m1568–m1568; doi:10.1107/S1600536807020879

data_2213642
_publ_section_title
;[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(benzimidazol-2-ylmethyl)ethane-1,2-diamine]nickel(II)
 dichloride trimethanol solvate
;
_journal_coeditor_code           AT2277
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1568
_journal_page_last               m1568
_journal_paper_doi               10.1107/S1600536807020879
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C34 H32 N10)] Cl2 , 3C H4 O'
_chemical_formula_moiety         'C34 H32 N10 Ni 2+ , 2Cl - , 3C H4 O'
_chemical_formula_sum            'C37 H44 Cl2 N10 Ni O3'
_chemical_formula_weight         806.43
_chemical_name_systematic
;
[N,N,N',N'-Tetrakis(benzimidazol-2-ylmethyl)ethane-1,2-diamine]nickel(II)
dichloride trimethanol solvate
;
_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                74.3120(10)
_cell_angle_beta                 87.4910(10)
_cell_angle_gamma                73.0650(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8183(5)
_cell_length_b                   11.7267(6)
_cell_length_c                   16.8837(8)
_cell_measurement_reflns_used    5644
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1971.28(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17041
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7670
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0747P)^2^+0.9889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                6229
_reflns_number_total             7670
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2277.cif
_cod_data_source_block           I
_cod_original_cell_volume        1971.28(16)
_cod_database_code               2213642
_cod_database_fobs_code          2213642