Hosting Various Guests Including Fullerenes and Free Radicals in Versatile Organic ParamagneticbTbkOpen Frameworks
Bardelang, David; Giorgi, Michel; Hornebecq, Virginie; Stepanov, Anatoli; Hardy, Micaël; Rizzato, Egon; Monnier, Valérie; Zaman, Md. Badruz; Chan, Gordon; Udachin, Konstantin; Enright, Gary; Tordo, Paul; Ouari, Olivier; Crystal Growth & Design 14 (2014) 467–; doi:10.1021/cg401097e

data_4509903
_publ_section_title
;
 Hosting Various Guests Including Fullerenes and Free Radicals in
 Versatile Organic ParamagneticbTbkOpen Frameworks
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              467
_journal_paper_doi               10.1021/cg401097e
_journal_volume                  14
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C46 H80 N4 O12'
_chemical_formula_sum            'C46 H80 N4 O12'
_chemical_formula_weight         881.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2013-09-06T10:03:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.892(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8141(5)
_cell_length_b                   16.8612(3)
_cell_length_c                   16.0353(3)
_cell_measurement_reflns_used    53123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      1.76
_cell_measurement_wavelength     0.71073
_cell_volume                     5068.32(19)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_av_unetI/netI     0.053
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            53123
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         27.389
_diffrn_reflns_theta_min         1.76
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         11416
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1185P)^2^+4.1301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.2107
_reflns_number_gt                6838
_reflns_number_total             11416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401097e_si_002.cif
_cod_data_source_block           btbk04
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4509903