Extended Triple-Bridged Ni(II)- and Co(II)-Hydroxamate Trinuclear Complexes: Synthesis, Crystal Structures, and Magnetic Properties
Z. Tomkowicz; S. Ostrovsky; H. Müller-Bunz; A. J. Hussein Eltmimi; M. Rams; D. A. Brown; W. Haase; Inorganic Chemistry 47 (2008) 6956–6963; doi:10.1021/ic800264y

data_4305302
_publ_contact_author
;
        Prof. Dr. Wolfgang Haase
        Eduard-Zintl-Institute of Inorganic and Physical Chemistry
        Darmstadt University of Technology
        Petersenstrasse 20
        64287 Darmstadt
        Germany
;
_publ_contact_author_email       'haase@chemie.tu-darmstadt.de '
_publ_contact_author_fax         '0049 6151 164924'
_publ_contact_author_phone       '0049 6151 163398'
_publ_section_title
;
Extended Triple-Bridged Ni(II)- and Co(II)-Hydroxamate Trinuclear
Complexes: Synthesis, Crystal Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6956
_journal_page_last               6963
_journal_paper_doi               10.1021/ic800264y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C34 H44 Co3 F12 N6 O12'
_chemical_formula_weight         1133.54
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.954(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.822(4)
_cell_length_b                   12.952(4)
_cell_length_c                   14.699(4)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.79
_cell_measurement_theta_min      2.28
_cell_volume                     2347.0(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0105
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37872
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.5247
_exptl_absorpt_correction_T_min  0.4139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.76
_exptl_crystal_size_min          0.64
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+1.4083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                4671
_reflns_number_total             5112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800264y-file002_2.cif
_cod_data_source_block           CoBA
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        2346.9(12)
_cod_original_formula_sum        'C34 H44 N6 O12 F12 Co3'
_cod_database_code               4305302