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_4310178
_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         'C70 H92 Co2 N8 O8, 2(Cl O4), 2(C3 H7 N O)'
_chemical_formula_sum            'C88 H134 Cl2 Co2 N14 O22'
_chemical_formula_weight         1928.85
_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                 105.615(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5413(12)
_cell_length_b                   16.6742(13)
_cell_length_c                   18.2228(13)
_cell_measurement_reflns_used    4021
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.30
_cell_volume                     4840.6(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28378
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  296
_diffrn_standards_number         323
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.9324
_exptl_absorpt_correction_T_min  0.8710
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_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          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         8844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+12.7907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1750
_reflns_number_gt                6973
_reflns_number_total             8844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051482osi20050830_104024.cif
_cod_data_source_block           p21n
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4310178