A 2,2'-azobenzene-substituted calix[4]arene-crown-6
Thuéry, Pierre; Nierlich, Martine; Saadioui, Mohamed; Asfari, Zouhair; Vicens, Jacques; Acta Crystallographica Section C 55 (1999) 443–445; doi:10.1107/S0108270198013882

data_2008260
_publ_section_title
;
 A 2,2'-azobenzene-substituted calix[4]arene-crown-6
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              443
_journal_page_last               445
_journal_paper_doi               10.1107/S0108270198013882
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C48 H46 N2 O8, C3 H7 N1 O1'
_chemical_formula_sum            'C51 H53 N3 O9'
_chemical_formula_weight         851.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.328(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.867(2)
_cell_length_b                   17.085(2)
_cell_length_c                   20.363(3)
_cell_measurement_reflns_used    36813
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.99
_cell_volume                     8636.2(18)
_computing_cell_refinement       'HKL package (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius Kappa-CCD Software'
_computing_data_reduction        'HKL package'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measurement_device_type  'Nonius Kappa-CCD area detector diffractometer'
_diffrn_measurement_method       '\f rotation scans with 2\% steps'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36813
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'translucent intense orange'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.822
_refine_ls_goodness_of_fit_obs   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         20546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_obs          0.0591
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0465P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1638
_refine_ls_wR_factor_obs         0.1015
_reflns_number_observed          4835
_reflns_number_total             20670
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            gs1018.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0465P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.0465P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8636.4(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008260