Self inclusion in a calix[5]arene structure; structure of the cone conformer of a pentahydroxy-<i>p</i>-<i>tert</i>-butylcalix[5]arene
Gallagher, John F.; Ferguson, George; Böhmer, Volker; Kraft, Dagmar; Acta Crystallographica Section C 50 (1994) 73–77; doi:10.1107/S0108270193007152

data_2009401
_publ_section_title
;
 Self inclusion in a calix[5]arene structure; structure of the cone
 conformer of a pentahydroxy-<i>p</i>-<i>tert</i>-butylcalix[5]arene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              73
_journal_page_last               77
_journal_paper_doi               10.1107/S0108270193007152
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C57 H70 O5'
_chemical_formula_weight         837.0
_chemical_name_common            pentahydroxy-p-tert-butylcalix[5]arene
_chemical_name_systematic
;The pentahydroxy-p-tert-butyl-calix[5]arene,
 5,11,17,23,29-penta-tert-
butyl-31,32,33,34,35-pentahydroxyhexacyclo[25.3.1.1^3,7^.1^9,13^.1^15,19^.-
1^21,25]pentatriaconta-1(31),3,5,7(35),9,11,13(34),15,17,19(33),21,23,25(32),-
27,29-pentadecaene:0.28heptane
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 113.518(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.687(3)
_cell_length_b                   13.396(2)
_cell_length_c                   25.721(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     10959(2)
_computing_cell_refinement       'Enraf Nonius CAD-4 software'
_computing_data_collection       'Enraf Nonius CAD-4 software'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX ORTEPII (Johnson, 1976); PLUTON (Spek, 1991)'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6439
_diffrn_reflns_theta_max         21.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.06
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       23E3(7)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_hydrogen_treatment
'H atoms refined as riding, C-H and O-H 0.95 \%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         2591
_refine_ls_R_factor_all          0.170
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F) + 0.0025F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.117
_refine_ls_wR_factor_obs         0.092
_reflns_number_observed          2591
_reflns_number_total             6274
_reflns_observed_criterion       'I~net~ > 3.0\s(I~net~)'
_cod_data_source_file            mu1052.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 63 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/(\s^2^(F) + 0.0025F^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) +
0.0025F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009401