5,7,13,15-Tetraoxo-2,2,10,10-tetrakis(trifluoromethyl)-4,8,12,16-tetraoxa-1(1,4),3(1,4),6(1,2),9(1,4),11(1,4),14(1,2)-hexabenzenahexadecaphane tetrahydrofuran monosolvate
Guo, Qing-Zhong; Du, Yi; Acta Crystallographica Section E 68 (2012) o1126–; doi:10.1107/S1600536812011166

data_2234481
_publ_section_title
;
 5,7,13,15-Tetraoxo-2,2,10,10-tetrakis(trifluoromethyl)-4,8,12,16-tetraoxa-1(1,4),3(1,4),6(1,2),9(1,4),11(1,4),14(1,2)-hexabenzenahexadecaphane
 tetrahydrofuran monosolvate
;
_journal_coeditor_code           ZJ2060
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1126
_journal_paper_doi               10.1107/S1600536812011166
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C46 H24 F12 O8, C4 H8 O1'
_chemical_formula_moiety         'C46 H24 F12 O8, C4 H8 O1'
_chemical_formula_sum            'C50 H32 F12 O9'
_chemical_formula_weight         1004.76
_chemical_name_common
;
2,2,21,21-tetrakis(trifluoromethyl)-7,16,26,35-
tetraoxaheptacyclo[34.2.2.2^3,6^.2^17,20^.2^22,25^.0^9,14^.0^28,33^]
hexatetraconta-1(38),3,5,9,11,13,17,19,22,24,28(33),29,31,36,39,41,43,45-
octadecaene-8,15,27,34-tetrone tetrahydrofuran monosolvate
;
_chemical_name_systematic
;
5,7,13,15-Tetraoxo-2,2,10,10-tetrakis(trifluoromethyl)-4,8,12,16-
tetraoxa1-(1,4),3(1,4),6(1,2),9(1,4),11(1,4),14(1,2)-hexabenzenahexadecaphane
tetrahydrofuran monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.715(14)
_cell_angle_beta                 97.969(14)
_cell_angle_gamma                103.167(14)
_cell_formula_units_Z            1
_cell_length_a                   9.3857(17)
_cell_length_b                   11.2748(17)
_cell_length_c                   12.615(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.143
_cell_measurement_theta_min      9.446
_cell_volume                     1222.3(4)
_computing_cell_refinement       'XSCANS (Bruker, 2001)'
_computing_data_collection       'XSCANS (Bruker, 2001)'
_computing_data_reduction        'XSCANS (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5660
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         3.97
_diffrn_standards_decay_%        2.22
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9638
_exptl_absorpt_correction_T_min  0.9495
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                1916
_reflns_number_total             4684
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zj2060.cif
_cod_data_source_block           I
_cod_original_cell_volume        1222.4(3)
_cod_database_code               2234481
_cod_database_fobs_code          2234481