Three heterotrinuclear Schiff base complexes of nickel(II) with cobalt(II), copper(II) and manganese(II)
Ercan, Filiz; Atakol, Orhan; Arıcı, Cengiz; Svoboda, Ingrid; Fuess, Hartmut; Acta Crystallographica Section C 58 (2002) m193–m196; doi:10.1107/S0108270102001609

data_2012600
_publ_section_title
;
 Three heterotrinuclear Schiff base complexes of nickel(II) with
 cobalt(II), copper(II) and manganese(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m193
_journal_page_last               m196
_journal_paper_doi               10.1107/S0108270102001609
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Mn Ni2 (N O2)2 (C19 H22 N2 O2)2 (C3 H7 N O)2]'
_chemical_formula_moiety         'C44 H54 Mn N8 Ni2 O10'
_chemical_formula_sum            'C44 H54 Mn N8 Ni2 O10'
_chemical_formula_weight         1027.42
_chemical_name_systematic
;
[bis(dimethylformamide)-1\kO,3\kO-bis{\m-2,2'-[2,2'-dimethylpropane-
1,3-diylbis(nitrilomethylidyne)]diphenolato-
1\k^4^N,N',O,O':2\k^2^O,O';2\k^2^O,O':3\k^4^N,N',O,O'-di-\m-nitrito-
1:2\k^2^N:O;2:3\k^2^O:N-dinickel(II)]manganese(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.247(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.009(2)
_cell_length_b                   10.2060(8)
_cell_length_c                   21.216(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.30
_cell_volume                     2338.0(5)
_computing_cell_refinement       'SHELXL97 (Sheldrick, 1997)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0187
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5026
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_standards_decay_%        1.26
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  .879
_exptl_absorpt_correction_T_min  .724
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   'empirical (Fair, 1990)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .13
_refine_diff_density_max         .41
_refine_diff_density_min         -.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.7438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .099
_reflns_number_gt                3436
_reflns_number_total             4589
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1055.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012600
_cod_database_fobs_code          2012600