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_4301075
_publ_contact_author
;
Kenneth N. Raymond
Department of Chemistry
University of California
Berkeley, CA  94720-1460
;
_publ_contact_author_email       raymond@socrates.berkeley.edu
_publ_contact_author_fax         510-486-5283
_publ_contact_author_phone       510-642-7219
_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_compound_source        synthetic
_chemical_formula_sum            'C293 H265 Ga4 N27.5 O41.5'
_chemical_formula_weight         5114.21
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.8530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.7393(6)
_cell_length_b                   30.8317(2)
_cell_length_c                   38.5228(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.79
_cell_measurement_theta_min      1.55
_cell_volume                     29871.4(10)
_computing_cell_refinement
;
SMART (Siemens, 1995), SAINT (Siemens, 1995)
;
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
;
SAINT (Siemens, 1995), XPREP (Siemens, 1995)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           'Mo Kalpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            71416
_diffrn_reflns_theta_max         19.79
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             10686
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.162
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1634
_refine_ls_number_reflns         26371
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.2046
_refine_ls_R_factor_obs          0.1238
_refine_ls_shift/esd_max         5.647
_refine_ls_shift/esd_mean        0.081
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2418P)^2^+247.1206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4101
_refine_ls_wR_factor_obs         0.3126
_reflns_number_observed          14441
_reflns_number_total             26393
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic8012848_si_002_2.cif
_cod_data_source_block           Structure4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2418P)^2^+247.1206P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2418P)^2^+247.1206P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        29871.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C293 H265 Ga4 N27.50 O41.50'
_cod_database_code               4301075