Improved physical properties and rotational dynamics in a molecular gyroscope with an asymmetric stator structure.
Karlen, Steven D.; Godinez, Carlos E.; Garcia-Garibay, Miguel A; Organic letters 8 (2006) 3417–3420; doi:10.1021/ol060894d

data_1506027
_publ_section_title
;
 Improved physical properties and rotational dynamics in a molecular
 gyroscope with an asymmetric stator structure.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              3417
_journal_page_last               3420
_journal_paper_doi               10.1021/ol060894d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C50 H33 Cl3'
_chemical_formula_weight         740.11
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.884(8)
_cell_angle_beta                 76.657(8)
_cell_angle_gamma                75.271(8)
_cell_formula_units_Z            2
_cell_length_a                   8.0460(14)
_cell_length_b                   14.953(3)
_cell_length_c                   16.805(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1891.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16034
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.9727
_exptl_absorpt_correction_T_min  0.8969
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0512P)^2^+0.4301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol060894dsi20060412_095204.cif
_cod_data_source_block           gg2603sm
_cod_original_cell_volume        1891.8(6)
_cod_database_code               1506027