Di-μ-chloro-bis({2-[(2-hydroxyethyl)iminomethyl]phenolato-κ^3^<i>N</i>,<i>O</i>,<i>O</i>'}nickel(II)) methanol solvate
Van Hecke, Kristof; Nockemann, Peter; Binnemans, Koen; Van Meervelt, Luc; Acta Crystallographica Section E 63 (2007) m569–m571; doi:10.1107/S1600536807002292

data_2212144
_publ_section_title
;Di-\m-chloro-bis({2-[(2-hydroxyethyl)iminomethyl]phenolato-\k^3^<i>N</i>,<i>O</i>,<i>O</i>'}nickel(II))
 methanol solvate
;
_journal_coeditor_code           DN2115
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m569
_journal_page_last               m571
_journal_paper_doi               10.1107/S1600536807002292
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni2 Cl2 (C9 H10 N O2)2] , C H4 O'
_chemical_formula_moiety         'C18 H20 Cl2 N2 Ni2 O4 , C H4 O'
_chemical_formula_sum            'C19 H24 Cl2 N2 Ni2 O5'
_chemical_formula_weight         548.68
_chemical_name_systematic
;
Di-\m-chloro-bis({2-[(2-hydroxyethyl)iminomethyl]phenolato-
\k^3^N,O,O'}nickel(II)) methanol solvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6183(4)
_cell_length_b                   11.7082(5)
_cell_length_c                   19.6458(8)
_cell_measurement_reflns_used    4020
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.107
_cell_measurement_theta_min      0.174
_cell_volume                     2212.37(16)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  'crossed Goebel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17341
_diffrn_reflns_theta_full        71.28
_diffrn_reflns_theta_max         71.28
_diffrn_reflns_theta_min         4.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.627
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.378
_refine_ls_abs_structure_details '(Flack, 1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0664P)^2^+0.2378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                2119
_reflns_number_total             2421
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2115.cif
_cod_data_source_block           I
_cod_database_code               2212144
_cod_database_fobs_code          2212144