Conformation of syn- and anti-phenylquinazoline calix[4]arene diethers
Simaan, Samah; Agbaria, Kasim; Thondorf, Iris; Biali, Silvio E.; New Journal of Chemistry 27 (2003) 236–; doi:10.1039/b207533d

data_7050440
_publ_section_title
;
 Conformation of syn- and anti-phenylquinazoline calix[4]arene diethers
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              236
_journal_paper_doi               10.1039/b207533d
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C72 H72 N4 O4  C1 H1 Cl3'
_chemical_formula_weight         1175.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Jun  6 11:18:01 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                92.49(1)
_cell_angle_beta                 113.65(2)
_cell_angle_gamma                81.35(1)
_cell_formula_units_Z            2
_cell_length_a                   14.806(3)
_cell_length_b                   19.827(4)
_cell_length_c                   12.186(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      10.0
_cell_volume                     3239.0(13)
_computing_cell_refinement       'Philips PW1100 Diffractometer Control'
_computing_data_collection       'Philips PW1100 Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_radiation_detector       scintillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  88.50
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9024
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.193
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1242.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         -0.62
_refine_diff_density_min         0.64
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0950
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
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_cod_data_source_file            b207533d.txt
_cod_data_source_block           '[N10]_Silvio_P-1'
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 156 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3239(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               7050440