1,2-Bis-crown-5-calix[4]arene
Pèpe, G.; Astier, J.-P.; Estienne, J.; Bressot, C.; Asfari, Z.; Vicens, J.; Acta Crystallographica Section C 51 (1995) 726–729; doi:10.1107/S0108270194002994

data_2003393
_publ_section_title
;
 1,2-Bis-crown-5-calix[4]arene
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              726
_journal_page_last               729
_journal_paper_doi               10.1107/S0108270194002994
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C44 H52 O10'
_chemical_formula_structural     'C44 H52 O10'
_chemical_formula_sum            'C44 H52 O10'
_chemical_formula_weight         740.89
_chemical_name_systematic
;
1,2-Bis-crown-5-calix [4] arene
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.89(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.060(2)
_cell_length_b                   10.716(1)
_cell_length_c                   22.338(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      15.00
_cell_volume                     3982.7(9)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1979)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1979)'
_computing_data_reduction        'Program elaborated at CRMC2'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and GENMOL (Pepe & Siri, 1990)'
_computing_publication_material  'Word 5.0 on Macintoch LC II'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution
;MULTAN80 (Main, Fiske, Hull, Lessinger,
 Germain, Declercq & Woolfson, 1980)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5416
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7796
_diffrn_reflns_reduction_process 'SDP system'
_diffrn_reflns_theta_max         45
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.67
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_meas      1.22(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         -.25
_refine_diff_density_min         .43
_refine_ls_goodness_of_fit_all   XX
_refine_ls_goodness_of_fit_obs   XX
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     325
_refine_ls_number_reflns         1851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.65
_refine_ls_restrained_S_obs      1.65
_refine_ls_R_factor_all          .11
_refine_ls_R_factor_obs          .11
_refine_ls_shift/esd_max         .35
_refine_ls_shift/esd_mean        .35
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         .11
_refine_ls_wR_factor_obs         .11
_reflns_number_observed          1851
_reflns_number_total             7796
_reflns_observed_criterion       refl_obs_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1099.cif
_cod_data_source_block           pepe
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2003393