Increased Speed of Rotation for the Smallest Light-Driven Molecular Motor
Matthijs K. J. ter Wiel; Richard A. van Delden; Auke Meetsma; Ben L. Feringa; Journal of the American Chemical Society 125 (2003) 15076–15086; doi:10.1021/ja036782o

data_4114446
_publ_contact_author_address
;
     Crystal Structure Center,
     Inorganic Solid State Chemistry Laboratory
     Chemical Physics,
     Materials Science Center,
     Groningen University,
     Nijenborgh 4,
     NL-9747 AG Groningen,
     The Netherlands.
;
_publ_contact_author_email       A.Meetsma@fwn.rug.nl
_publ_contact_author_fax         '+31 50 3634441'
_publ_contact_author_name
;
   Drs. A. Meetsma
;
_publ_contact_author_phone       '+31 50 3634368'
_publ_section_title
;
 Increased Speed of Rotation for the Smallest Light-Driven Molecular Motor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15076
_journal_page_last               15086
_journal_paper_doi               10.1021/ja036782o
_journal_volume                  125
_journal_year                    2003
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C28 H24'
_chemical_formula_sum            'C28 H24'
_chemical_formula_weight         360.50
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   direct
_audit_creation_date             '2003-05-01  12:17:02'
_audit_creation_method
;
 PLATON <TABLE ACC> option
 SHELXL97-2 & Manual Editing
;
_audit_update_record
;
 ?
;
_cell_angle_alpha                90
_cell_angle_beta                 106.173(2)
_cell_angle_gamma                90
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_cell_length_b                   15.382(2)
_cell_length_c                   13.469(2)
_cell_measurement_reflns_used    5912
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.47
_cell_volume                     2018.5(4)
_computing_cell_refinement       'SAINT, Bruker Version 6.02A, 2000'
_computing_data_collection       'SMART, Bruker Version 5.624, 2001'
_computing_data_reduction        'XPREP, Bruker Version 5.1/NT, 2000'
_computing_molecular_graphics
;
 PLUTO (Meetsma, 2003)
 PLATON (Spek, 1994)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 SIR-97 (Altomare et al., 1997)
;
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
  Bruker Smart Apex
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector
;
  CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0834
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.47
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_exptl_absorpt_correction_T_max  0.978
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_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2000))'
_exptl_crystal_colour            colorless
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_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
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_refine_diff_density_max         0.861
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_Flack   2(10)
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         7768
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.191
_refine_ls_shift/su_mean         0.077
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1387P)^2^+1.3217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2161
_reflns_number_gt                6742
_reflns_number_total             7768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja036782osi20030619_011459.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4114446
_vrn_publ_code_void_volume       0.0
_vrn_publ_code_frame_time_sec    10.0
_vrn_publ_code_meas_time_hour    8.2