Transient Porosity in Densely Packed Crystalline Carbazole-(p-Diethynylphenylene)-Carbazole Rotors: CO2 and Acetone Sorption Properties.
Aguilar-Granda, Andrés; Pérez-Estrada, Salvador; Sánchez-González, Elı; Álvarez, J Raziel; Rodríguez-Hernández, Joelis; Rodríguez, Mario; Roa, Arian E.; Hernández-Ortega, Simón; Ibarra, Ilich A.; Rodríguez-Molina, Braulio; Journal of the American Chemical Society 139 (2017) 7549–7557; doi:10.1021/jacs.7b02015

data_4126072
_publ_contact_author
;
      'Braulio Rodr\'iguez-Molina'
      Instituto de Q\'imica,
      Universidad Aut\'onoma de M\'exico,
      Circuito Exterior,
      Cuidad Universitaria.
      04510 M\'exico, D.F.
      M\'exico  
      
;
_publ_section_title
;
 Transient Porosity in Densely Packed Crystalline
 Carbazole-(p-Diethynylphenylene)-Carbazole Rotors: CO2 and Acetone
 Sorption Properties.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7549
_journal_page_last               7557
_journal_paper_doi               10.1021/jacs.7b02015
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C46 N28 N2'
_chemical_formula_sum            'C46 H28 N2'
_chemical_formula_weight         608.70
_chemical_melting_point          310
_chemical_name_common            'compound 3'
_chemical_name_systematic
;
 1,4.bis(9H-carbazol-9-yl)phenyl)ethynyl)benzene
;
_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-2013
_cell_angle_alpha                99.726(5)
_cell_angle_beta                 91.809(5)
_cell_angle_gamma                93.757(5)
_cell_formula_units_Z            2
_cell_length_a                   9.7032(6)
_cell_length_b                   11.2509(8)
_cell_length_c                   14.4342(10)
_cell_measurement_reflns_used    3276
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.998
_cell_measurement_theta_min      0.989
_cell_volume                     1548.33(18)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.778
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.0333
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_Laue_measured_fraction_full 0.778
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4439
_diffrn_reflns_point_group_measured_fraction_full 0.778
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        38.315
_diffrn_reflns_theta_max         35.029
_diffrn_reflns_theta_min         2.677
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_exptl_absorpt_coefficient_mu    0.179
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       Plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         4311
_refine_ls_number_restraints     572
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.1037
_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^)+(0.0297P)^2^+12.0006P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2382
_refine_ls_wR_factor_ref         0.2568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3267
_reflns_number_total             4311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b02015_si_002.cif
_cod_data_source_block           t1
_cod_depositor_comments          'Adding full bibliography for 4126072.cif.'
_cod_database_code               4126072
_shelxl_version_number           2013-2
_shelx_res_checksum              11261
_shelx_hkl_checksum              41119