5,11,17,23,29,35-Hexa-<i>tert</i>-butyl-37,38,39,40,41,42-hexahydroxycalix[6]arene dichloromethane disolvate
Felsmann, Marika; Schwarzer, Anke; Weber, Edwin; Acta Crystallographica Section E 62 (2006) o607–o609; doi:10.1107/S1600536805041279

data_2208018
_publ_section_title
;5,11,17,23,29,35-Hexa-<i>tert</i>-butyl-37,38,39,40,41,42-hexahydroxycalix[6]arene
 dichloromethane disolvate
;
_journal_coeditor_code           CV6606
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o607
_journal_page_last               o609
_journal_paper_doi               10.1107/S1600536805041279
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C66 H84 O6, 2C H2 Cl2'
_chemical_formula_moiety         'C66 H84 O6, 2C H2 Cl2'
_chemical_formula_sum            'C68 H88 Cl4 O6'
_chemical_formula_weight         1143.18
_chemical_name_systematic
;
5,11,17,23,29,35-Hexa-tert-butyl-37,38,39,40,41,42-hexahydroxycalix[6]arene
dichloromethane disolvate
;
_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
_cell_angle_alpha                118.615(2)
_cell_angle_beta                 92.644(2)
_cell_angle_gamma                97.961(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2406(10)
_cell_length_b                   17.2407(6)
_cell_length_c                   17.4069(6)
_cell_measurement_reflns_used    9049
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.34
_cell_volume                     3166.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35059
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         1.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.091
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.719
_refine_ls_extinction_coef       0.0035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         12156
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                6703
_reflns_number_total             12156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6606.cif
_cod_data_source_block           I
_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               2208018