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_7124412
_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         C54H37ClN2
_chemical_formula_sum            'C54 H37 Cl N2'
_chemical_formula_weight         749.30
_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                114.8020(10)
_cell_angle_beta                 90.263(2)
_cell_angle_gamma                101.034(2)
_cell_formula_units_Z            1
_cell_length_a                   5.44130(10)
_cell_length_b                   14.0103(3)
_cell_length_c                   15.0265(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.947
_cell_measurement_theta_min      0.792
_cell_volume                     1016.01(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8766
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.065
_diffrn_reflns_theta_min         3.255
_exptl_absorpt_coefficient_mu    1.128
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chlorobenzene'
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.0025(8)
_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   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         3835
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0626
_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^)+(0.0916P)^2^+0.0226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2000
_reflns_number_total             3835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05672f5.cif
_cod_data_source_block           2-Cl_Benzene
_cod_database_code               7124412
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              96571