Origin of the isotropic motion in crystalline molecular rotors with carbazole stators
Colin-Molina, Abraham; Jellen, Marcus J.; García-Quezada, Eduardo; Cifuentes-Quintal, Miguel Eduardo; Murillo, Fernando; Barroso, Jorge; Pérez-Estrada, Salvador; Toscano, Rubén A.; Merino, Gabriel; Rodríguez-Molina, Braulio; Chemical Science  (2019) –; doi:10.1039/C8SC04398A

data_1550767
_publ_section_title
;
 Origin of the isotropic motion in crystalline molecular rotors with
 carbazole stators
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04398A
_journal_year                    2019
_chemical_formula_moiety         '2(C30 H18 Br2 N2), C2 H4 Cl4'
_chemical_formula_sum            'C62 H40 Br4 Cl4 N4'
_chemical_formula_weight         1302.42
_chemical_melting_point          570.15
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-09-24 deposited with the CCDC.    2019-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.185(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.2687(9)
_cell_length_b                   17.9615(19)
_cell_length_c                   8.2589(9)
_cell_measurement_reflns_used    3495
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.20
_cell_volume                     1371.3(2)
_computing_cell_refinement       'APEX2 v2014.1-1(Bruker, 2014)'
_computing_data_collection       'APEX2 v2014.1-1(Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker D8 Venture \k geometry diffractometer 208039-1'
_diffrn_measurement_method       '\f and \w-scans'
_diffrn_radiation_monochromator  'Helios multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8516
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.720
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    3.174
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane'
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.176
_refine_diff_density_max         1.528
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         2789
_refine_ls_number_restraints     840
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0643
_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^)+(0.1113P)^2^+2.2138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.1989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2051
_reflns_number_total             2789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04398a4.cif
_cod_data_source_block           190RMB17RAT
_cod_database_code               1550767
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.353
_shelx_estimated_absorpt_t_max   0.605
_shelx_res_checksum              4092