7,11,15,28-Tetrabromo-1,21,23,25-tetraphenethylresorcin[4]arene cavitand‒acetone‒chloroform (1/1.31/0.69)at 173K
McKay, Michael G.; Friedrich, Holger B.; Howie, R. Alan; Maguire, Glenn E. M.; Acta Crystallographica Section E 65 (2009) o631–o632; doi:10.1107/S1600536809006540

data_2221089
_publ_section_title
;
 7,11,15,28-Tetrabromo-1,21,23,25-tetraphenethylresorcin[4]arene
 cavitand--acetone--chloroform (1/1.31/0.69)at 173K
;
_journal_coeditor_code           HG2477
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o631
_journal_page_last               o632
_journal_paper_doi               10.1107/S1600536809006540
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety
'C64 H52 Br4 O8, 0.31(C3 H6 O), 0.69(C H Cl3)'
_chemical_formula_sum            'C68.62 H60.55 Br4 Cl2.07 O9.31'
_chemical_formula_weight         1427.14
_chemical_melting_point          558
_chemical_name_common
;
7,11,15,28-Tetrabromo-1,21,23,25-tetraphenethylresorcin[4]arene
cavitand--acetone--chloroform (1/1.31/0.69)
;
_chemical_name_systematic
;
7,11,15,28-Tetrabromo-1,21,23,25-tetraphenethyl-2,20:3,19-dimetheno-
1<i>H</i>,21<i>H</i>,23<i>H</i>,25<i>H</i>-
di-1,3-dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,4-d']bis[1,3]benzodioxocin
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.7118(18)
_cell_length_b                   20.4364(13)
_cell_length_c                   11.9345(8)
_cell_measurement_temperature    173(2)
_cell_volume                     6027.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21376
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.823
_exptl_absorpt_correction_T_max  0.6454
_exptl_absorpt_correction_T_min  0.3907
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP in SAINT-NT; Bruker 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0825P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                3945
_reflns_number_total             5927
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2477.cif
_cod_data_source_block           I
_cod_database_code               2221089
_cod_database_fobs_code          2221089