25,27-Bis(acryloyloxy)-5,11,17,23-tetra-<i>tert</i>-butyl-26,28-dihydroxycalix[4]arene
Sevil Özkinali; Ibrahim Uçar; Hasan Kocaokutgen; Ahmet Bulut; Acta Crystallographica Section E 63 (2007) o3396–o3396; doi:10.1107/S1600536807031996

data_2214684
_publ_section_title
25,27-Bis(acryloyloxy)-5,11,17,23-tetra-<i>tert</i>-butyl-26,28-dihydroxycalix[4]arene
_journal_coeditor_code           HB2469
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3396
_journal_page_last               o3396
_journal_paper_doi               10.1107/S1600536807031996
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C50 H60 O6'
_chemical_formula_moiety         'C50 H60 O6'
_chemical_formula_sum            'C50 H60 O6'
_chemical_formula_weight         756.98
_chemical_name_systematic
25,27-Bis(acryloyloxy)-5,11,17,23-tetra-tert-butyl-26,28-dihydroxycalix[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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.047(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8896(11)
_cell_length_b                   26.482(2)
_cell_length_c                   10.3522(7)
_cell_measurement_reflns_used    2487
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.02
_cell_volume                     4339.2(5)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1314
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28360
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.39
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.250
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4277
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0732P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                1985
_reflns_number_total             4277
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2469.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214684
_cod_database_fobs_code          2214684