25,27-Bis(acryloyloxy)-26,28-dihydroxycalix[4]arene toluene hemisolvate
Sevil Özkinali; Ibrahim Uçar; Hasan Kocaokutgen; Ahmet Bulut; Acta Crystallographica Section E 63 (2007) o3378–o3378; doi:10.1107/S1600536807031777

data_2214682
_publ_section_title
;
 25,27-Bis(acryloyloxy)-26,28-dihydroxycalix[4]arene toluene
 hemisolvate
;
_journal_coeditor_code           HB2467
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3378
_journal_page_last               o3378
_journal_paper_doi               10.1107/S1600536807031777
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C34 H28 O6, 0.5C7 H8'
_chemical_formula_moiety         'C34 H28 O6, 0.5C7 H8'
_chemical_formula_sum            'C37.5 H32 O6'
_chemical_formula_weight         578.64
_chemical_name_systematic
;
25,27-Bis(acryloyloxy)-26,28-dihydroxycalix[4]arene toluene
hemisolvate
;
_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           SHELXL97
_cell_angle_alpha                111.105(7)
_cell_angle_beta                 101.460(8)
_cell_angle_gamma                101.413(7)
_cell_formula_units_Z            2
_cell_length_a                   10.5574(9)
_cell_length_b                   12.0375(12)
_cell_length_c                   13.5570(12)
_cell_measurement_reflns_used    4587
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.06
_cell_volume                     1505.3(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS II'
_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  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23943
_diffrn_reflns_theta_full        27.79
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         2.24
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             610.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.479
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7061
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0669
_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^)+(0.088P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                3345
_reflns_number_total             7061
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2467.cif
_cod_data_source_block           I
_cod_database_code               2214682
_cod_database_fobs_code          2214682