Crystal structure of a mono-bridged calix[4]arene
Hailu, Shimelis T.; Butcher, Ray J.; Hudrlik, Paul F.; Hudrlik, Anne M.; Acta Crystallographica Section E 71 (2015) 772–775; doi:10.1107/S2056989015010932

data_2240829
_publ_section_title
;
 Crystal structure of a mono-bridged calix[4]arene
;
_journal_coeditor_code           HG5441
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              772
_journal_page_last               775
_journal_paper_doi               10.1107/S2056989015010932
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C54 H72 Br O4'
_chemical_formula_moiety         'C54 H72 Br O4'
_chemical_formula_sum            'C54 H72 Br O4'
_chemical_formula_weight         865.02
_chemical_name_systematic
5^2^-[(5-Bromopentyl)oxy]-1^2^,1^14^,3^5^,5^5^-tetra-<i>tert</i>-butyl-1^7^,1^8^,1^9^,1^10^-tetrahydro-1^6^<i>H</i>,1^16^<i>H</i>-1(4,12)-dibenzo[<i>b</i>,<i>e</i>][1,7]dioxacyclododecina-3,5(1,3)-dibenzenacyclohexaphan-3^2^-ol
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 132.36(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.730(5)
_cell_length_b                   14.7386(7)
_cell_length_c                   25.903(4)
_cell_measurement_reflns_used    5121
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5007
_cell_measurement_theta_min      3.4259
_cell_volume                     9797(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20219
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         75.686
_diffrn_reflns_theta_min         3.429
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       prism
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.4556
_exptl_crystal_size_mid          0.3288
_exptl_crystal_size_min          0.1019
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9873
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.1087
_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^)+(0.1859P)^2^+21.3411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3039
_refine_ls_wR_factor_ref         0.3370
_reflns_number_gt                6973
_reflns_number_total             9873
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5441sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        9797(3)
_cod_database_code               2240829
_shelx_hkl_checksum              28619
_shelx_res_checksum              89089
_cod_database_fobs_code 2240829