Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors
Karim, Arif R.; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.; Chemical Science 1 (2010) 102–; doi:10.1039/c0sc00117a

data_1515853
_publ_section_title
;
 Symmetry and polar-\p effects on the dynamics of enshrouded aryl-alkyne
 molecular rotors
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              102
_journal_paper_doi               10.1039/c0sc00117a
_journal_volume                  1
_journal_year                    2010
_chemical_formula_moiety         'C31 H29 N'
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_atom_sites_solution_secondary   difmap
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_cell_length_b                   14.8715(6)
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_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
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'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
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_diffrn_detector                 '65 mm CCD camera on \k goniostat'
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_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       '\w scans with \k offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
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_diffrn_standards_decay_%        0
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0845
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.7937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c0sc00117a.txt
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_cod_original_cell_volume        2473.29(17)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1515853