1,3-Di(ethoxy-ethoxy-methoxy)calix[4]arene
Guelzim, Abdelhalim; Khrifi, Saâd; Baert, Francois; Saadioui, Mohamed; Asfari, Zouhair; Vicens, Jacques; Acta Crystallographica Section C 53 (1997) 1958–1960; doi:10.1107/S0108270197007105

data_2006783
_publ_contact_author
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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
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_publ_section_title
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 1,3-Di(ethoxy-ethoxy-methoxy)calix[4]arene
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_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
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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       \w-2\q
_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/[\s^2^(Fo^2^)]'
_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
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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