Outer-Sphere Association of p-Sulfonatothiacalix[4]arene and Tetrasulfonatomethylated Calix[4]resorcinarene with Cobalt(III) Tris(dipyridyl): The Effect on the Spectral and Electrochemical Properties of the Latter
Asiya R. Mustafina; Viktoriya V. Skripacheva; Aidar T. Gubaidullin; Shamil K. Latipov; Asiya V. Toropchina; Vitaly V. Yanilkin; Svetlana E. Solovieva; Igor S. Antipin; Alexander I. Konovalov; Inorganic Chemistry 44 (2005) 4017–4023; doi:10.1021/ic050038i

data_4308902
_publ_contact_author
;
 Structure Determination:
 Dr. Aidar T. Gubaidullin
 Institute of Organic &
 Physical Chemistry
 Arbuzov Str.8
 420088 Kazan
 Russia
;
_publ_contact_author_email       aidar@iopc.knc.ru
_publ_contact_author_fax
;
007 / 8432 / 732253
;
_publ_contact_author_phone
;   
007 / 8432 / 727573
;
_publ_section_title
;
Outer-Sphere Association of p-Sulfonatothiacalix[4]arene and
Tetrasulfonatomethylated Calix[4]resorcinarene with Cobalt(III)
Tris(dipyridyl): The Effect on the Spectral and Electrochemical
Properties of the Latter
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4017
_journal_page_last               4023
_journal_paper_doi               10.1021/ic050038i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'2(C30 H24 Co N6), C24 H11 O16 S8, Cl O4, 4(H2 O)'
_chemical_formula_sum            'C84 H67 Cl Co2 N12 O24 S8'
_chemical_formula_weight         2038.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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(5)
_cell_angle_beta                 102.22(4)
_cell_angle_gamma                90.00(5)
_cell_formula_units_Z            4
_cell_length_a                   17.366(7)
_cell_length_b                   22.2492(15)
_cell_length_c                   29.0904(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     10985(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.654
_diffrn_measured_fraction_theta_max 0.654
_diffrn_measurement_device_type  CAD-4
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.4674
_diffrn_reflns_av_sigmaI/netI    0.3875
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11238
_diffrn_reflns_theta_full        50.16
_diffrn_reflns_theta_max         50.16
_diffrn_reflns_theta_min         18.24
_exptl_absorpt_coefficient_mu    4.579
_exptl_absorpt_correction_T_max  0.4611
_exptl_absorpt_correction_T_min  0.3404
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         7433
_refine_ls_number_restraints     796
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.2669
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.824
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1029P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.2353
_reflns_number_gt                2880
_reflns_number_total             7433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050038isi20050111_085529.cif
_cod_data_source_block           vi10
_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_database_code               4308902