15,17-Di-2-propenylcalix[4]arene-25,26,27,28-tetrol: Self-Complexation and C—H···O Interactions
Sybolt Harkema; Jan-Dirk van Loon; Willem Verboom; David N. Reinhoudt; Acta Crystallographica Section C 54 (1998) 269–271; doi:10.1107/S0108270197010937

data_2007020
_publ_section_title
;
 15,17-Di-2-propenylcalix[4]arene-25,26,27,28-tetrol: Self-Complexation
 and C---H&#x00B7;&#x00B7;&#x00B7;O Interactions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              269
_journal_page_last               271
_journal_paper_doi               10.1107/S0108270197010937
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C34 H32 O4'
_chemical_formula_weight         504.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                90.
_cell_angle_beta                 102.91(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.206(2)
_cell_length_b                   8.991(4)
_cell_length_c                   18.665(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      7.0
_cell_volume                     2650.9(13)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf-Nonius, 1992)'
_computing_data_reduction        'CAD-4 Express'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4810
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       2.5E-7(4)
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_all   0.817
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment
'H atoms treated as riding atoms except for hydroxyl H atoms'
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4666
_refine_ls_R_factor_all          0.184
_refine_ls_R_factor_obs          .096
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.113
_refine_ls_wR_factor_obs         .101
_reflns_number_observed          2444
_reflns_number_total             4666
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            ka1242.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F^2^)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s^2^(F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2651(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007020