{μ-<i>N</i>,<i>N</i>'-Bis[1-(2-pyridyl)ethylidene]benzene-1,2-diamine}di-μ-chlorido-bis[diaquanickel(II)] dichloride ethanol disolvate
Tamboura, Farba Bouyagui; Gaye, Mohamed; Sall, Abdou Salam; Barry, Aliou Hamady; Bah, Youssouph; Acta Crystallographica Section E 65 (2009) m100–m101; doi:10.1107/S1600536808041299

data_2220498
_publ_section_title
;{\m-<i>N</i>,<i>N</i>'-Bis[1-(2-pyridyl)ethylidene]benzene-1,2-diamine}di-\m-chlorido-bis[diaquanickel(II)]
 dichloride ethanol disolvate
;
_journal_coeditor_code           HB2846
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m100
_journal_page_last               m101
_journal_paper_doi               10.1107/S1600536808041299
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ni2 Cl2 (C20 H18 N4) (H2 O)4] Cl2, 2C2 H6 O'
_chemical_formula_moiety
'C20 H26 Cl2 N4 Ni2 O4 2+, 2(Cl -), 2(C2 H6 O)'
_chemical_formula_sum            'C24 H38 Cl4 N4 Ni2 O6'
_chemical_formula_weight         737.80
_chemical_name_systematic
;
{\m-<i>N</i>,<i>N</i>'-Bis[1-(2-pyridyl)ethylidene]benzene-1,2-diamine}di-
\m-chlorido-bis[diaquanickel(II)] dichloride ethanol disolvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.078(2)
_cell_length_b                   13.575(2)
_cell_length_c                   17.873(4)
_cell_measurement_reflns_used    5114
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.00
_cell_volume                     3173.1(10)
_computing_cell_refinement       'DENZO (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Nonius, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       '\p and \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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13155
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.625
_refine_ls_abs_structure_details 'Flack (1983), 3623 Friedel pairs'
_refine_ls_abs_structure_Flack   0.005(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         8765
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+1.0903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0964
_reflns_number_observed          6892
_reflns_number_total             8765
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hb2846.cif
_cod_data_source_block           I
_cod_original_cell_volume        3173.06(10)
_cod_database_code               2220498
_cod_database_fobs_code          2220498