X-ray and Density Functional Theory Structural Study of 1,3,5,7,9-Penta-tert-butylcorannulene, C~40~H~50~
Yulia Sevryugina; Andrey Yu. Rogachev; Edward A. Jackson; Lawrence T. Scott; Marina A. Petrukhina; Journal of Organic Chemistry 71 (2006) 6615–6618; doi:10.1021/jo060933z

data_4021899
_publ_section_title
;
 X-ray and Density Functional Theory Structural Study of
 1,3,5,7,9-Penta-tert-butylcorannulene, C~40~H~50~
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6615
_journal_page_last               6618
_journal_paper_doi               10.1021/jo060933z
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety
;
 [(CH3)3C]5 C20H5
;
_chemical_formula_sum            'C40 H50'
_chemical_formula_weight         530.80
_chemical_melting_point          ?
_chemical_name_systematic
; 
 1,3,5,7,9-penta-tert-butylcorannulene 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_beta                 115.333(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            20
_cell_length_a                   30.190(3)
_cell_length_b                   23.5668(18)
_cell_length_c                   25.858(2)
_cell_measurement_reflns_used    8854
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      21.48
_cell_measurement_theta_min      2.21
_cell_volume                     16629(2)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-01 (Sheldrick, 2001)'
_computing_publication_material  'SHELXCIF-01 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-01 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXS-01 (Sheldrick, 2001)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide \w exposures'
_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  0.1259
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            96001
_diffrn_reflns_theta_full        22.51
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.9825
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             5800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.000035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1804
_refine_ls_number_reflns         21692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.2313
_refine_ls_R_factor_gt           0.1692
_refine_ls_shift/su_max          2.269
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+168.1182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2990
_refine_ls_wR_factor_ref         0.3267
_reflns_number_gt                13093
_reflns_number_total             21692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo060933zsi20060504_010336.cif
_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      'P 21/c'
_cod_database_code               4021899