Isotropic rotation in amphidynamic crystals of stacked carbazole-based rotors featuring halogen-bonded stators.
Colin-Molina, Abraham; Pérez-Estrada, Salvador; Roa, Arian E.; Villagrana-Garcia, Alvin; Hernández-Ortega, Simón; Rodríguez, Mario; Brown, Stuart E.; Rodríguez-Molina, Braulio; Chemical communications (Cambridge, England) 52 (2016) 12833–12836; doi:10.1039/c6cc07379d

data_7125190
_publ_section_title
;
 Isotropic rotation in amphidynamic crystals of stacked carbazole-based
 rotors featuring halogen-bonded stators.
;
_journal_issue                   87
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12833
_journal_page_last               12836
_journal_paper_doi               10.1039/c6cc07379d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C30 H16 Br4 N2'
_chemical_formula_weight         724.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-18 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.0789(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.6762(10)
_cell_length_b                   3.91570(10)
_cell_length_c                   22.0307(7)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    209(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.59
_cell_volume                     2427.67(13)
_computing_cell_refinement       'APEX3 v2016.1 (Bruker, 2014)'
_computing_data_collection       'APEX3 v2016.1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.37A  (Bruker, 2014)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Bruker, 2014)'
_diffrn_ambient_temperature      209(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker D8 Venture \k-geometry diffractometer 208039-01'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20268
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.329
_diffrn_reflns_theta_min         2.587
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    6.656
_exptl_absorpt_correction_T_max  0.8385
_exptl_absorpt_correction_T_min  0.5148
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+29.8599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1743
_reflns_number_total             2215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc07379d2.cif
_cod_data_source_block           224RMB16
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7125190
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.210
_shelx_estimated_absorpt_t_max   0.825
_shelx_res_checksum              59173
_shelx_hkl_checksum              36349