Crankshaft Motion in a Highly Congested Bis(triarylmethyl)peroxide
Tinh-Alfredo V. Khuong; Gerardo Zepeda; Carlos N. Sanrame; Hung Dang; Michael D. Bartberger; K. N. Houk; Miguel A. Garcia-Garibay; Journal of the American Chemical Society 126 (2004) 14778–14786; doi:10.1021/ja046987c

data_4113170
_publ_section_title
;
 Crankshaft Motion in a Highly Congested Bis(triarylmethyl)peroxide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14778
_journal_page_last               14786
_journal_paper_doi               10.1021/ja046987c
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C86 H126 O2'
_chemical_formula_weight         1191.87
_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                89.780(10)
_cell_angle_beta                 88.377(9)
_cell_angle_gamma                87.122(10)
_cell_formula_units_Z            2
_cell_length_a                   13.614(7)
_cell_length_b                   14.605(7)
_cell_length_c                   19.985(10)
_cell_measurement_temperature    100(2)
_cell_volume                     3967(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26062
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.057
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_F_000             1316
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         18160
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                10120
_reflns_number_total             18160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046987csi20040521_093223.cif
_cod_data_source_block           sad
_cod_database_code               4113170