5,17-Dibenzoyl-25,26,27,28-tetrahydroxycalix[4]arene
Yang, Yong; Li, En-Chao; Chen, Feng-Xiang; Peng, Cheng; Shi, Xian-Fa; Acta Crystallographica Section E 62 (2006) o5563–o5564; doi:10.1107/S1600536806046691

data_2211258
_publ_section_title
;
 5,17-Dibenzoyl-25,26,27,28-tetrahydroxycalix[4]arene
;
_journal_coeditor_code           AT2150
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5563
_journal_page_last               o5564
_journal_paper_doi               10.1107/S1600536806046691
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C42 H32 O6'
_chemical_formula_moiety         'C42 H32 O6'
_chemical_formula_sum            'C42 H32 O6'
_chemical_formula_weight         632.68
_chemical_name_systematic
;
5,17-Dibenzoyl-25,26,27,28-tetrahydroxycalix[4]arene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.187(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.615(4)
_cell_length_b                   15.609(4)
_cell_length_c                   12.220(3)
_cell_measurement_reflns_used    896
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.391
_cell_measurement_theta_min      2.438
_cell_volume                     3186.2(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 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  0.0803
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6625
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        4.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker,  1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2819
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0737P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                1253
_reflns_number_total             2819
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2150.cif
_cod_data_source_block           2
_cod_original_cell_volume        3186.1(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211258
_cod_database_fobs_code          2211258