26,28-Diallyloxy-5,11,17,23-tetra-<i>tert</i>-butyl-25,27-bis(cyanomethoxy)calix[4]arene in the partial cone conformation
Dordea, Crenguta; Böhmer, Volker; Bolte, Michael; Acta Crystallographica Section E 62 (2006) o4765–o4767; doi:10.1107/S160053680603412X

data_2210766
_publ_section_title
;26,28-Diallyloxy-5,11,17,23-tetra-<i>tert</i>-butyl-25,27-bis(cyanomethoxy)calix[4]arene
 in the partial cone conformation
;
_journal_coeditor_code           SF2001
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4765
_journal_page_last               o4767
_journal_paper_doi               10.1107/S160053680603412X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C54 H66 N2 O4'
_chemical_formula_moiety         'C54 H66 N2 O4'
_chemical_formula_sum            'C54 H66 N2 O4'
_chemical_formula_weight         807.09
_chemical_name_systematic
;
26,28-Diallyloxy-5,11,17,23-tetra-tert-butyl-25,27-
bis(cyanomethoxy)calix[4]arene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                68.951(9)
_cell_angle_beta                 79.257(9)
_cell_angle_gamma                79.858(9)
_cell_formula_units_Z            4
_cell_length_a                   11.1136(14)
_cell_length_b                   18.706(2)
_cell_length_c                   26.013(3)
_cell_measurement_reflns_used    8028
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.3
_cell_volume                     4923.3(10)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 1991) and MERCURY (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_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  0.0972
_diffrn_reflns_av_sigmaI/netI    0.1656
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26182
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         0.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         17396
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.317
_refine_ls_R_factor_all          0.1873
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0710P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1928
_reflns_number_gt                8660
_reflns_number_total             17396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf2001.cif
_cod_data_source_block           Ib
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210766
_cod_database_fobs_code          2210766