Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl substituents in aromatic hydrocarbons, the view from the bottom of the well
Frey, Joseph; Khan, Saeed I.; Knobler, Carolyn B.; Lightner, David A.; Maverick, Emily F.; Phillips, Daniel J.; Rappoport, Zvi; Trueblood, Kenneth N.; Acta Crystallographica Section B 66 (2010) 622–638; doi:10.1107/S0108768110040024

data_2104811
_publ_section_title
;
 Thermal motion of <i>tert</i>-butyl groups III. <i>tert</i>-Butyl
 substituents in aromatic hydrocarbons, the view from the bottom of the
 well
;
_journal_coeditor_code           BK5096
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              622
_journal_page_last               638
_journal_paper_doi               10.1107/S0108768110040024
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C36 H58'
_chemical_formula_sum            'C36 H58'
_chemical_formula_weight         490.82
_chemical_name_systematic
;
 1-(2,4,6-Tri-tert-butylphenyl)-2-(3,5-di-tert-butylphenyl)-
 2-methylpropane
;
_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                94.9820(10)
_cell_angle_beta                 95.1880(10)
_cell_angle_gamma                89.963(2)
_cell_formula_units_Z            4
_cell_length_a                   15.7799(17)
_cell_length_b                   19.394(2)
_cell_length_c                   10.5789(11)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      3.83
_cell_volume                     3212.0(6)
_computing_cell_refinement       'Bruker SMART APEX2'
_computing_data_collection       'Bruker SMART APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42208
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.8979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         16793
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.9670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                11868
_reflns_number_total             16793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bk5096.cif
_cod_data_source_block           IIIa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '../cif_core.dic' dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1534 2011-01-05 14:08:14Z adriana 
;
_cod_original_cell_volume        3212.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2104811
_cod_database_fobs_code          2104811