Triggering the Dynamics of a Carbazole-p-[phenylene-diethynyl]-xylene Rotor through a Mechanically Induced Phase Transition
Aguilar-Granda, Andrés; Colin-Molina, Abraham; Jellen, Marcus; Nuñez-Pineda, Alejandra; Cifuentes Quintal, Miguel Eduardo; Toscano, Rubén A.; Merino, Gabriel; Rodríguez-Molina, Braulio; Chemical Communications  (2019) –; doi:10.1039/C9CC05672F

data_7124410
_publ_section_title
;
 Triggering the Dynamics of a Carbazole-p-[phenylene-diethynyl]-xylene
 Rotor through a Mechanically Induced Phase Transition
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05672F
_journal_year                    2019
_chemical_formula_moiety         C48H32N2,C7H8
_chemical_formula_sum            'C55 H40 N2'
_chemical_formula_weight         728.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-07-13 deposited with the CCDC.    2019-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                115.001(5)
_cell_angle_beta                 89.766(6)
_cell_angle_gamma                100.874(5)
_cell_formula_units_Z            1
_cell_length_a                   5.4653(9)
_cell_length_b                   14.009(3)
_cell_length_c                   15.061(3)
_cell_measurement_reflns_used    2508
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.997
_cell_measurement_theta_min      0.986
_cell_volume                     1022.6(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7668
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.653
_exptl_absorpt_coefficient_mu    0.068
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.075(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         3764
_refine_ls_number_restraints     290
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.1851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2508
_reflns_number_total             3764
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05672f5.cif
_cod_data_source_block           2-Tolene
_cod_database_code               7124410
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              79653