Do Deuteriums Form Stronger CH-π Interactions?
Chen Zhao; Robert M. Parrish; Mark D. Smith; Perry J. Pellechia; C. David Sherrill; Ken D. Shimizu; Journal of the American Chemical Society 134 (2012) 14306–14309; doi:10.1021/ja305788p

data_4118570
_publ_section_title
;
 Do Deuteriums Form Stronger CH-\p Interactions?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14306
_journal_page_last               14309
_journal_paper_doi               10.1021/ja305788p
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C40 H27 N O3'
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                97.9900(10)
_cell_angle_beta                 90.3700(10)
_cell_angle_gamma                110.4810(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1805(5)
_cell_length_b                   11.6505(7)
_cell_length_c                   14.0879(8)
_cell_measurement_reflns_used    5686
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.372
_cell_volume                     1395.39(14)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.317
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.7156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
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_reflns_number_gt                4292
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_reflns_threshold_expression     >2sigma(I)
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