Di-μ-acetato-bis[μ-2-hydroxy-<i>N</i>,<i>N</i>'-bis(2-oxidobenzyl)propane-1,3-diamine]bis(<i>N</i>,<i>N</i>'-dimethylformamide)trinickel(II) <i>N</i>,<i>N</i>'-dimethylformamide disolvate
Sarı, Musa; Atakol, Orhan; Svaboda, Ingrid; Fuess, Hartmut; Acta Crystallographica Section E 62 (2006) m563–m565; doi:10.1107/S1600536806005976

data_2208274
_publ_section_title
;Di-\m-acetato-bis[\m-2-hydroxy-<i>N</i>,<i>N</i>'-bis(2-oxidobenzyl)propane-1,3-diamine]bis(<i>N</i>,<i>N</i>'-dimethylformamide)trinickel(II)
 <i>N</i>,<i>N</i>'-dimethylformamide disolvate
;
_journal_coeditor_code           CF2005
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m563
_journal_page_last               m565
_journal_paper_doi               10.1107/S1600536806005976
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[(C44 H60 N6 Ni3 O12)].2C3 H7 N O '
_chemical_formula_moiety         'C44 H60 N6 Ni3 O12, 2 C3 H7 N O'
_chemical_formula_sum            'C50 H74 N8 Ni3 O14'
_chemical_formula_weight         1187.24
_chemical_name_systematic
;
Bis{[\m-N,N'-bis(2-hydroxybenzyl)-2-hydroxy-1,3 propandiaminato](acetato)
(N,N'-dimethylformamide)nickel(II)}nickel(II)
;
_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
_cell_angle_alpha                107.990(10)
_cell_angle_beta                 107.990(10)
_cell_angle_gamma                98.180(10)
_cell_formula_units_Z            1
_cell_length_a                   10.373(3)
_cell_length_b                   12.1250(10)
_cell_length_c                   12.8630(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      1.80
_cell_volume                     1412.1(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'XRED (Stoe & Cie, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5524
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'psi-scan (Fair, 1990)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.423
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.5368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                4342
_reflns_number_total             5524
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2005.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208274