Structural Consequences of Anionic Host-Cationic Guest Interactions in a Supramolecular Assembly
Michael D. Pluth; Darren W. Johnson; Géza Szigethy; Anna V. Davis; Simon J. Teat; Allen G. Oliver; Robert G. Bergman; Kenneth N. Raymond; Inorganic Chemistry 48 (2009) 111–120; doi:10.1021/ic8012848

data_4301076
_publ_section_title
;
Structural Consequences of Anionic Host-Cationic Guest Interactions in a
Supramolecular Assembly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              111
_journal_page_last               120
_journal_paper_doi               10.1021/ic8012848
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
;
'C179.75 H96 Co2.50 N16 O56.50 Ti4' 
;
_chemical_formula_sum            'C179.75 H96 Co2.5 N16 O56.5 Ti4'
_chemical_formula_weight         3722.60
_chemical_melting_point          ?
_chemical_name_common            'Ti4L6 cluster'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   20.5378(7)
_cell_length_b                   20.5378(7)
_cell_length_c                   169.966(11)
_cell_measurement_temperature    178(2)
_cell_volume                     62087(5)
_computing_cell_refinement       'SAINT v.7.07'
_computing_data_collection       'Bruker SMART v.5.054d'
_computing_data_reduction        'SAINT v.7.07'
_computing_molecular_graphics    'ORTEP-3 v.1.08, POV-Ray v3.6.1c.icl8.win32'
_computing_publication_material  'ORTEP-3 v.1.08, POV-Ray v3.6.1c.icl8.win32'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \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  0.0933
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       141
_diffrn_reflns_limit_l_min       -141
_diffrn_reflns_number            42016
_diffrn_reflns_theta_full        17.25
_diffrn_reflns_theta_max         17.25
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.8738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             22724
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     275
_refine_ls_restrained_S_all      2.009
_refine_ls_R_factor_all          0.1923
_refine_ls_R_factor_gt           0.1569
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4246
_refine_ls_wR_factor_ref         0.4484
_reflns_number_gt                2811
_reflns_number_total             4201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8012848_si_002_3.cif
_cod_data_source_block           Structure5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'C179.75 H96 Co2.50 N16 O56.50 Ti4'
_cod_database_code               4301076