5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-[(5-methylfurfuryl)oxycarbonylmethoxy]calix[4]arene
Ferguson, George; Li, Yiwei; McKervey, M. Anthony; Madigan, Evelyn; Acta Crystallographica Section C 50 (1994) 1320–1323; doi:10.1107/S0108270194000958

data_2009955
_publ_section_title
5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-[(5-methylfurfuryl)oxycarbonylmethoxy]calix[4]arene
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1320
_journal_page_last               1323
_journal_paper_doi               10.1107/S0108270194000958
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C76 H88 O16 '
_chemical_formula_sum            'C76 H88 O16'
_chemical_formula_weight         1257.51
_chemical_name_systematic
;5,11,17,23-tetra-tert-butyl-25,26,27,28-[(5-methylfurfuryl)oxycarbonylmethoxy]-
calix[4]arene
;
_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                90.0
_cell_angle_beta                 92.863(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.4313(16)
_cell_length_b                   13.6266(15)
_cell_length_c                   25.680(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.00
_cell_measurement_theta_min      9.50
_cell_volume                     7140.6(11)
_computing_cell_refinement       'Enraf Nonius CAD-4 software'
_computing_data_collection       'Enraf Nonius CAD-4 software'
_computing_data_reduction
'DATRD2 NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX; ORTEPII (Johnson, 1976); PLUTON92 (Spek, 1992a)'
_computing_publication_material  'TABLES NRCVAX'
_computing_structure_refinement  'LSTSQ NRCVAX'
_computing_structure_solution    'SOLVER NRCVAX'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71067
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7942
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        '1.0% variation not decay'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       plate
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.43
_refine_ls_goodness_of_fit_obs   2.32
_refine_ls_hydrogen_treatment    'H atoms refined as riding (C-H 0.95 \%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         3161
_refine_ls_R_factor_all          0.164
_refine_ls_R_factor_obs          0.070
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.103
_refine_ls_wR_factor_obs         0.093
_reflns_number_observed          3161
_reflns_number_total             7775
_reflns_observed_criterion       Inet>3.0\s(Inet)
_cod_data_source_file            ha1090.cif
_cod_data_source_block           93-27mam
_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:

'_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 '1/[\s^2^(F) + 0.0008F^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) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7140.7(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C76 H88 O16 '
_cod_database_code               2009955