Tetrakis{μ~3~-2-[(2-hydroxyethyl)amino]ethanolato}tetrakis[chloridonickel(II)] methanol solvate
Yu, Youzhu; Guo, Yuhua; Lv, Lei; Li, Dacheng; Acta Crystallographica Section E 66 (2010) m861–; doi:10.1107/S1600536810024384

data_2226659
_publ_section_title
;
 Tetrakis{\m~3~-2-[(2-hydroxyethyl)amino]ethanolato}tetrakis[chloridonickel(II)]
 methanol solvate
;
_journal_coeditor_code           RZ2468
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m861
_journal_paper_doi               10.1107/S1600536810024384
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni4 (C4 H10 N O2)4 Cl4], C H4 O'
_chemical_formula_moiety         'C16 H40 Cl4 N4 Ni4 O8, C H4 O'
_chemical_formula_sum            'C17 H44 Cl4 N4 Ni4 O9'
_chemical_formula_weight         825.20
_chemical_name_systematic
;
Tetrakis{\m~3~-2-[(2-hydroxyethyl)amino]ethanolato}tetrakis[chloridonickel(II)]
methanol 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           SHELXL-97
_cell_angle_alpha                91.7410(10)
_cell_angle_beta                 91.8450(10)
_cell_angle_gamma                111.283(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8244(12)
_cell_length_b                   11.5609(13)
_cell_length_c                   13.2797(17)
_cell_measurement_reflns_used    2996
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.3225
_cell_measurement_theta_min      2.383
_cell_volume                     1546.1(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'phi and omega 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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8045
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.792
_exptl_absorpt_correction_T_max  0.6795
_exptl_absorpt_correction_T_min  0.4089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.739
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                3889
_reflns_number_total             5352
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2468.cif
_cod_data_source_block           I
_cod_database_code               2226659
_cod_database_fobs_code          2226659