Dynamic Behavior of Molecular Switches in Crystal under Pressure and Its Reflection on Tactile Sensing.
Wang, Yi; Tan, Xiao; Zhang, Yu-Mo; Zhu, Shaoyin; Zhang, Ivan; Yu, Binhong; Wang, Kai; Yang, Bing; Li, Minjie; Zou, Bo; Zhang, Sean Xiao-An; Journal of the American Chemical Society 137 (2015) 931–939; doi:10.1021/ja511499p

data_4123307
_publ_section_title
;
 Dynamic Behavior of Molecular Switches in Crystal under Pressure and Its
 Reflection on Tactile Sensing.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              931
_journal_page_last               939
_journal_paper_doi               10.1021/ja511499p
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C27 H27 N3 O3'
_chemical_formula_sum            'C27 H27 N3 O3'
_chemical_formula_weight         441.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.132(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.174(11)
_cell_length_b                   10.013(5)
_cell_length_c                   19.969(9)
_cell_measurement_reflns_used    13318
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.11
_cell_volume                     4758(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18154
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_correction_T_min  0.9703
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4183
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1029P)^2^+3.1817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                2930
_reflns_number_total             4183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja511499p_si_002.cif
_cod_data_source_block           zsy-1
_cod_depositor_comments
'Adding full bibliography for 4123306--4123308.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4123307