Structure of <i>p</i>-isopropylcalix[4]arene‒toluene (1/1) complex
Ohtsuchi, M.; Suzuki, K.; Armah, A. E.; Yamagata, Y.; Fujii, S.; Tomita, K.; Asfari, Z.; Vicens, J.; Acta Crystallographica Section C 49 (1993) 639–641; doi:10.1107/S0108270192008850

data_2001929
_publ_section_title
;
 Structure of <i>p</i>-isopropylcalix[4]arene--toluene (1/1) complex
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              639
_journal_page_last               641
_journal_paper_doi               10.1107/S0108270192008850
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C40 H48 O4,C7 H8'
_chemical_formula_sum            'C47 H56 O4'
_chemical_formula_weight         684.96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7900(10)
_cell_length_b                   12.7900(10)
_cell_length_c                   12.493(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    288
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      20
_cell_volume                     2043.7(4)
_diffrn_measurement_device       'Rigaku AFC-5 automated'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1915
_diffrn_reflns_theta_max         63
_diffrn_standards_decay_%        <5.7
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.11
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.26
_refine_ls_goodness_of_fit_obs   1.042
_refine_ls_hydrogen_treatment    'Parameters of selected H atoms refined'
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1003
_refine_ls_R_factor_obs          0.070
_refine_ls_shift/esd_max         0.93
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~)-0.00535|F~o~|+0.00128|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.077
_reflns_number_observed          1004
_reflns_number_total             1665
_reflns_observed_criterion       3\s_cut-off
_cod_data_source_file            as1013.cif
_cod_data_source_block           as1013_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F~o~)-0.00535|F~o~|+0.00128|F~o~|^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~o~)-0.00535|F~o~|+0.00128|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2043.6(4)
_cod_original_sg_symbol_Hall     'P 4a'
_cod_original_sg_symbol_H-M      'P 4/n (origin @ -1 on n)'
_cod_database_code               2001929