Selective Isolation of Polycyclic Aromatic Hydrocarbons by Self-Assembly of a Tunable N→ B Clathrate
Herrera-España, Angel D.; Campillo-Alvarado, Gonzalo; Román-Bravo, Perla; Herrera-Ruiz, Dea; Höpfl, Herbert; Morales-Rojas, Hugo; Crystal Growth & Design 15 (2015) 1572–; doi:10.1021/acs.cgd.5b00219

data_4516291
_publ_section_title
;
 Selective Isolation of Polycyclic Aromatic Hydrocarbons by Self-Assembly
 of a Tunable N\\rightarrow B Clathrate
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1572
_journal_paper_doi               10.1021/acs.cgd.5b00219
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C44 H32 B2 N2 O4, C14 H10'
_chemical_formula_sum            'C58 H42 B2 N2 O4'
_chemical_formula_weight         852.55
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.6060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3455(3)
_cell_length_b                   20.4878(9)
_cell_length_c                   14.8292(7)
_cell_measurement_reflns_used    4245
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.44
_cell_volume                     2169.06(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX AXS CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12584
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_min         1.727
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       Prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0071(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0404P)^2^+0.3790P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2694
_reflns_number_total             3964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00219_si_003.cif
_cod_data_source_block           394xyz14_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516291
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2013-2
_shelx_res_checksum              2384
_shelx_hkl_checksum              87287