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_7124415
_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
_chemical_formula_sum            'C48 H32 N2'
_chemical_formula_weight         636.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6185(5)
_cell_length_b                   11.6931(7)
_cell_length_c                   30.7216(16)
_cell_measurement_reflns_used    2728
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.996
_cell_measurement_theta_min      0.993
_cell_volume                     3455.3(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1678
_diffrn_reflns_av_unetI/netI     0.1812
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            47430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         2.189
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.131
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details
;
 Flack x determined using 791 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         7981
_refine_ls_number_restraints     2106
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.2871
_refine_ls_R_factor_gt           0.0849
_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^)+(0.0386P)^2^+1.4118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1769
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2728
_reflns_number_total             7981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05672f5.cif
_cod_data_source_block           2-Free_2
_cod_database_code               7124415
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              87635