#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/67/2006783.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006783
loop_
_publ_author_name
'Guelzim, Abdelhalim'
'Khrifi, Saâd'
'Baert, Francois'
'Saadioui, Mohamed'
'Asfari, Zouhair'
'Vicens, Jacques'
_publ_contact_author
;
Dr Abdelhalim Guelzim
Laboratoire de Dynamique et Structure des Materiaux Moleculaires
URA CNRS 801
Universite des Sciences et Technologies de Lille
59655 Villeneuve d'Ascq CEDEX
France
;
_publ_section_title
;
 1,3-Di(ethoxy-ethoxy-methoxy)calix[4]arene
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1958
_journal_page_last               1960
_journal_paper_doi               10.1107/S0108270197007105
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C38 H44 O8'
_chemical_formula_weight         628.76
_chemical_name_systematic
;
1,3-di-(ethoxy-ethoxy-methoxy)calix[4]arene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.21(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.578(5)
_cell_length_b                   22.385(10)
_cell_length_c                   13.062(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      5
_cell_volume                     3282(3)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonus, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Xray-tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4243
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2726
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.252
_refine_ls_extinction_coef       0.00087(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.897
_refine_ls_goodness_of_fit_obs   2.295
_refine_ls_hydrogen_treatment    'H atoms riding (see text)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.897
_refine_ls_restrained_S_obs      2.295
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_obs          .0679
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0636
_refine_ls_wR_factor_obs         .0591
_reflns_number_observed          2641
_reflns_number_total             4186
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1134.cif
_cod_data_source_block           calix4arene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^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^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     ' -P 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006783
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O1A .3440(2) .05895(10) .6968(2) .0561(7) Uani d . 1 . O
C1A .3493(3) -.0014(2) .7093(3) .0482(10) Uani d . 1 . C
C2A .3518(3) -.0341(2) .6192(3) .0512(10) Uani d . 1 . C
C3A .3625(3) -.0956(2) .6279(4) .0688(13) Uani d . 1 . C
C4A .3687(4) -.1238(2) .7218(4) .0805(15) Uani d . 1 . C
C5A .3622(3) -.0906(2) .8093(3) .0675(12) Uani d . 1 . C
C6A .3529(3) -.0289(2) .8044(3) .0528(10) Uani d . 1 . C
C7A .3480(3) .0060(2) .9014(3) .0597(11) Uani d . 1 . C
C1B .2113(3) .0966(2) .8716(3) .0493(10) Uani d . 1 . C
C2B .2297(3) .0367(2) .8933(3) .0499(10) Uani d . 1 . C
C3B .1324(4) .0031(2) .9032(3) .0616(11) Uani d . 1 . C
C4B .0224(4) .0288(2) .8882(3) .0681(13) Uani d . 1 . C
C5B .0072(3) .0878(2) .8637(3) .0605(11) Uani d . 1 . C
C6B .0996(3) .1237(2) .8530(3) .0526(10) Uani d . 1 . C
C7B .0789(3) .1879(2) .8186(3) .0593(11) Uani d . 1 . C
O1B .3077(2) .13036(10) .8583(2) .0537(7) Uani d . 1 . O
C8B .3838(3) .1524(2) .9550(3) .0608(11) Uani d . 1 . C
C9B .4928(3) .1756(2) .9260(3) .0697(12) Uani d . 1 . C
O2B .5498(2) .12590(11) .8922(2) .0818(9) Uani d . 1 . O
C10B .6339(4) .1389(2) .8347(4) .0893(15) Uani d . 1 . C
C11B .6578(4) .0849(2) .7790(4) .091(2) Uani d . 1 . C
O3B .6980(3) .0399(2) .8480(3) .1114(12) Uani d . 1 . O
C12B .6920(4) -.0173(2) .8030(4) .106(2) Uani d . 1 . C
O1C .1733(2) .16977(11) .6506(2) .0633(7) Uani d . 1 . O
C1C .0526(3) .1796(2) .6235(3) .0520(10) Uani d . 1 . C
C2C .0031(3) .19212(14) .7076(3) .0524(10) Uani d . 1 . C
C3C -.1176(4) .2044(2) .6864(4) .0658(12) Uani d . 1 . C
C4C -.1861(3) .2037(2) .5852(4) .0695(13) Uani d . 1 . C
C5C -.1345(4) .1901(2) .5040(3) .0624(12) Uani d . 1 . C
C6C -.0150(3) .17765(14) .5196(3) .0513(10) Uani d . 1 . C
C7C .0381(3) .1643(2) .4271(3) .0591(11) Uani d . 1 . C
C1D .1877(3) .0792(2) .4589(3) .0505(10) Uani d . 1 . C
C2D .0713(3) .0995(2) .4195(3) .0507(10) Uani d . 1 . C
C3D -.0131(3) .0571(2) .3768(3) .0532(10) Uani d . 1 . C
C4D .0160(3) -.0025(2) .3749(3) .0555(11) Uani d . 1 . C
C5D .1308(4) -.0211(2) .4182(3) .0538(10) Uani d . 1 . C
C6D .2184(3) .0197(2) .4621(3) .0494(10) Uani d . 1 . C
C7D .3433(3) -.0025(2) .5155(3) .0595(11) Uani d . 1 . C
O1D .2744(2) .12159(10) .5027(2) .0555(7) Uani d . 1 . O
C8D .3365(4) .1463(2) .4303(3) .0762(13) Uani d . 1 . C
C9D .4099(4) .1965(2) .4877(4) .098(2) Uani d . 1 . C
O2D .3326(3) .24472(14) .4979(3) .1239(14) Uani d . 1 . O
C10D .3524(5) .2744(3) .5974(5) .126(2) Uani d . 1 . C
C11D .4371(5) .3229(2) .6079(4) .097(2) Uani d . 1 . C
O3D .5530(3) .29851(13) .6283(3) .1101(12) Uani d . 1 . O
C12D .6383(4) .3442(2) .6416(4) .122(2) Uani d . 1 . C
HO1A .3386 .0803 .7591 .056 Uiso d . 1 . H
H3A .3656 -.1181 .5688 .069 Uiso calc . 1 . H
H4A .3772 -.1651 .7268 .081 Uiso calc . 1 . H
H5A .3641 -.1100 .8726 .068 Uiso calc . 1 . H
H7A .4105 .0359 .9142 .060 Uiso calc . 1 . H
H'7A .3637 -.0208 .9616 .060 Uiso calc . 1 . H
H3B .1421 -.0372 .9202 .062 Uiso calc . 1 . H
H4B -.0424 .0059 .8947 .068 Uiso calc . 1 . H
H5B -.0683 .1044 .8539 .061 Uiso calc . 1 . H
H7B .0399 .2087 .8660 .059 Uiso calc . 1 . H
H'7B .1549 .2072 .8227 .059 Uiso calc . 1 . H
H8B .4045 .1206 1.0067 .061 Uiso calc . 1 . H
H'8B .3446 .1841 .9843 .061 Uiso calc . 1 . H
H9B .4710 .2048 .8697 .070 Uiso calc . 1 . H
H'9B .5457 .1945 .9866 .070 Uiso calc . 1 . H
H10B .7071 .1528 .8822 .089 Uiso calc . 1 . H
H'10 .6041 .1704 .7841 .089 Uiso calc . 1 . H
H11B .5853 .0725 .7290 .091 Uiso calc . 1 . H
H'11 .7168 .0939 .7398 .091 Uiso calc . 1 . H
H12B .7221 -.0462 .8574 .110 Uiso calc . 1 . H
H'12 .7390 -.0183 .7519 .110 Uiso calc . 1 . H
H"12 .6106 -.0266 .7691 .110 Uiso calc . 1 . H
HO1C .1842 .1578 .5742 .063 Uiso d . 1 . H
H3C -.1524 .2133 .7416 .066 Uiso calc . 1 . H
H4C -.2670 .2124 .5713 .070 Uiso calc . 1 . H
H5C -.1824 .1893 .4355 .062 Uiso calc . 1 . H
H7C -.0189 .1756 .3623 .059 Uiso calc . 1 . H
H'7C .1087 .1887 .4331 .059 Uiso calc . 1 . H
H3D -.0914 .0689 .3487 .053 Uiso calc . 1 . H
H4D -.0421 -.0302 .3444 .056 Uiso calc . 1 . H
H5D .1496 -.0614 .4178 .054 Uiso calc . 1 . H
H7D .3695 -.0296 .4678 .060 Uiso calc . 1 . H
H'7D .3973 .0313 .5276 .060 Uiso calc . 1 . H
H8D .2805 .1609 .3673 .077 Uiso calc . 1 . H
H'8D .3870 .1164 .4097 .077 Uiso calc . 1 . H
H9D .4537 .1832 .5570 .098 Uiso calc . 1 . H
H'9D .4667 .2096 .4489 .098 Uiso calc . 1 . H
H10D .3814 .2456 .6534 .126 Uiso calc . 1 . H
H10' .2772 .2900 .6061 .126 Uiso calc . 1 . H
H11D .4211 .3463 .5434 .097 Uiso calc . 1 . H
H11' .4302 .3490 .6654 .097 Uiso calc . 1 . H
H12D .7166 .3270 .6554 .122 Uiso calc . 1 . H
H12' .6322 .3690 .7000 .122 Uiso calc . 1 . H
H12" .6245 .3679 .5785 .122 Uiso calc . 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 1 -4
0 1 -4
-1 5 0
-1 -5 4
1 4 -2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1A C1A C2A 115.5(4) y
C6A C7A C2B 113.5(3) y
C2B C1B O1B 117.8(3) y
C2C C7B C6B 111.1(3) y
C1B O1B C8B 114.5(3) y
O1B C8B C9B 105.6(3) y
O2B C9B C8B 107.0(3) y
C10B O2B C9B 116.3(3) y
O2B C10B C11B 109.6(4) y
O3B C11B C10B 110.9(4) y
C11B O3B C12B 115.3(4) y
O1C C1C C2C 114.9(4) y
C2D C7C C6C 113.6(3) y
C2A C7D C6D 114.1(3) y
C1D O1D C8D 114.7(3) y
O1D C8D C9D 105.9(3) y
O2D C9D C8D 108.8(4) y
C10D O2D C9D 118.2(4) y
O2D C10D C11D 112.9(5) y
O3D C11D C10D 108.5(4) y
C12D O3D C11D 110.4(4) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C1A . 1.361(4) y
C2A C7D . 1.509(5) y
C6A C7A . 1.501(5) y
C7A C2B . 1.512(5) y
C1B O1B . 1.394(4) y
C6B C7B . 1.508(5) y
C7B C2C . 1.502(5) y
O1B C8B . 1.439(4) y
C8B C9B . 1.496(4) y
C9B O2B . 1.418(4) y
O2B C10B . 1.399(4) y
C10B C11B . 1.471(5) y
C11B O3B . 1.356(5) y
O3B C12B . 1.404(5) y
O1C C1C . 1.371(4) y
C6C C7C . 1.515(4) y
C7C C2D . 1.511(4) y
C1D O1D . 1.397(4) y
C6D C7D . 1.527(4) y
O1D C8D . 1.432(4) y
C8D C9D . 1.495(5) y
C9D O2D . 1.429(5) y
O2D C10D . 1.428(6) y
C10D C11D . 1.448(6) y
C11D O3D . 1.413(5) y
O3D C12D . 1.403(5) y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C1B O1B C8B C9B 168.4(3) y
O1B C8B C9B O2B -64.9(4) y
C8B C9B O2B C10B 163.1(3) y
C9B O2B C10B C11B -163.1(4) y
O2B C10B C11B O3B -58.5(5) y
C10B C11B O3B C12B 163.0(4) y
C1D O1D C8D C9D 171.4(3) y
O1D C8D C9D O2D -71.7(4) y
C8D C9D O2D C10D 135.9(4) y
C9D O2D C10D C11D 87.7(6) y
O2D C10D C11D O3D -76.8(6) y
C10D C11D O3D C12D -178.6(4) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21137380
2 PubChem 101714920
