1,3-Diethoxy-2,4-didehydroxy-<i>p</i>-<i>tert</i>-butylcalix[4]arene
Ting, Y.; Verboom, W.; Reinhoudt, D. N.; Harkema, S.; Acta Crystallographica Section C 51 (1995) 1465–1467; doi:10.1107/S0108270194014150

data_2003615
_publ_section_title
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 1,3-Diethoxy-2,4-didehydroxy-<i>p</i>-<i>tert</i>-butylcalix[4]arene
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1465
_journal_page_last               1467
_journal_paper_doi               10.1107/S0108270194014150
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C48 H64 O2'
_chemical_formula_sum            'C48 H64 O2'
_chemical_formula_weight         673.0
_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_type_scat_source           IntTabIV
_cell_angle_alpha                81.48(3)
_cell_angle_beta                 73.48(3)
_cell_angle_gamma                79.60(2)
_cell_formula_units_Z            2
_cell_length_a                   10.412(3)
_cell_length_b                   12.900(2)
_cell_length_c                   16.892(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      7.0
_cell_volume                     2128.1(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7425
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.05
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.38
_refine_ls_hydrogen_treatment    'All H-atoms treated as riding atoms'
_refine_ls_number_parameters     451
_refine_ls_number_reflns         3390
_refine_ls_R_factor_obs          0.070
_refine_ls_shift/esd_max         0.19
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.080
_reflns_number_observed          3390
_reflns_number_total             7425
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1130.cif
_cod_data_source_block           ab1130a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2128.0(10)
_cod_database_code               2003615