Octaphenylcyclotetrasiloxane confinement of C60 into double columnar arrays
Grey, Ian E.; Chemical Communications  (1999) 1139–; doi:10.1039/a901719d

data_7115228
_publ_section_title
;
 Octaphenylcyclotetrasiloxane confinement of C60 into double columnar
 arrays
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1139
_journal_paper_doi               10.1039/a901719d
_journal_year                    1999
_chemical_formula_sum            'C111.5 H43.5 O4 Si4'
_chemical_formula_weight         1559.32
_chemical_name_common            '[{SiPh2(mu-O)}4]C60(toluene)0.5'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.270(5)
_cell_angle_beta                 75.960(5)
_cell_angle_gamma                78.414(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1145(4)
_cell_length_b                   19.0653(8)
_cell_length_c                   19.2258(7)
_cell_measurement_temperature    123(1)
_cell_volume                     3509.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_device_type  CCD
_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  0.065
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22635
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fraqment
_exptl_crystal_F_000             1601
_exptl_crystal_size_max          0.375mm
_exptl_crystal_size_min          0.05mm
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    refal
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         12344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+1.6778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                7715
_reflns_number_total             12344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            901719d.txt
_cod_data_source_block           silx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+1.6778P] 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^)+(0.0510P)^2^+1.6778P] 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        3509.0(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C111.50 H43.50 O4 Si4'
_cod_database_code               7115228