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_4301077
_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         'C204 H174 Co3 Ga4 K9 N12 O36'
_chemical_formula_sum            'C204 H174 Co3 Ga4 K9 N12 O36'
_chemical_formula_weight         4177.12
_chemical_melting_point          ?
_chemical_name_common            '(Cp*2Co) Ga4L6 complex'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :2'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   50.004(2)
_cell_length_b                   50.004(2)
_cell_length_c                   50.004(2)
_cell_measurement_reflns_used    9206
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.518
_cell_measurement_theta_min      2.176
_cell_volume                     125030(9)
_computing_cell_refinement       'SAINT v. 7.23'
_computing_data_collection       'Bruker APEX2 v. 2.0.2'
_computing_data_reduction        'SAINT v. 7.23'
_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      173(2)
_diffrn_detector_area_resol_mean 3.623
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Platinum 200'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'channel cut Si-<111> crystal'
_diffrn_radiation_source         'Advanced Light Source Station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            73270
_diffrn_reflns_theta_full        22.79
_diffrn_reflns_theta_max         22.79
_diffrn_reflns_theta_min         1.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.7877
_exptl_absorpt_correction_T_min  0.7877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.888
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       cube
_exptl_crystal_F_000             34336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2738
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.2242
_refine_ls_R_factor_gt           0.1469
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3666
_refine_ls_wR_factor_ref         0.4067
_reflns_number_gt                1091
_reflns_number_total             2738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8012848_si_002_4.cif
_cod_data_source_block           Structure6
_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      'F d -3 c'
_cod_database_code               4301077