Redox-Switchable Molecular Containers Consisting of Dicobalt Complexes
Hisashi Shimakoshi; Hiroki Takemoto; Isao Aritome; Yoshio Hisaeda; Inorganic Chemistry 44 (2005) 9134–9136; doi:10.1021/ic051482o

data_4310177
_publ_contact_author_address
; Department of Chemistry and Biochemistry 
  Kyushu University 
  Hakozaki Higashi-ku 
  Fukuoka 812-8581 
  Japan 
;
_publ_contact_author_email       yhisatcm@mbox.nc.kyushu-u.ac.jp
_publ_contact_author_fax         81(92)6324718
_publ_contact_author_name        'Prof. Yoshio Hisaeda'
_publ_contact_author_phone       81(92)6423592
_publ_section_title
;
Redox-Switchable Molecular Containers Consisting of Dicobalt Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9134
_journal_page_last               9136
_journal_paper_doi               10.1021/ic051482o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'C76 H104 Co2 N8 O4, 2(C F3 S O3), 2(C3 H7 N O)'
_chemical_formula_sum            'C84 H118 Co2 F6 N10 O12 S2'
_chemical_formula_weight         1755.88
_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                65.817(2)
_cell_angle_beta                 72.985(2)
_cell_angle_gamma                89.584(3)
_cell_formula_units_Z            1
_cell_length_a                   11.5150(13)
_cell_length_b                   14.0098(16)
_cell_length_c                   15.6716(18)
_cell_measurement_reflns_used    3880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.79
_cell_volume                     2186.9(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\f and \w 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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12123
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  331
_diffrn_standards_number         145
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.9467
_exptl_absorpt_correction_T_min  0.7940
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_preparation
; 
Crystals suitable for X-ray diffraction were obtained 
by vapor diffusion of diethylether to a satulated DMF solution. 
;
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.996
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1213P)^2^+2.2456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2136
_reflns_number_gt                5027
_reflns_number_total             7441
_reflns_threshold_expression     >2\S(I)
_cod_data_source_file            ic051482osi20050830_103955.cif
_cod_data_source_block           C9
_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 
;
_cod_original_sg_symbol_Hall     '- P 1'
_cod_database_code               4310177