5,11,17,23,29,35-Hexa-<i>tert</i>-butyl-37,38,39,40,41,42-hexakis(ethoxycarbonylmethoxy)calix[6]arene acetonitrile disolvate
Pojarová, Michaela; Dušek, Michal; Budka, Jan; Císařová, Ivana; Makrlík, Emanuel; Acta Crystallographica Section E 68 (2012) o1418–o1419; doi:10.1107/S1600536812015735

data_2234807
_publ_section_title
;
 5,11,17,23,29,35-Hexa-<i>tert</i>-butyl-37,38,39,40,41,42-hexakis(ethoxycarbonylmethoxy)calix[6]arene
 acetonitrile disolvate
;
_journal_coeditor_code           SU2398
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1418
_journal_page_last               o1419
_journal_paper_doi               10.1107/S1600536812015735
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C90 H120 O18, 2C2 H3 N'
_chemical_formula_moiety         'C90 H120 O18, 2(C2 H3 N)'
_chemical_formula_sum            'C94 H126 N2 O18'
_chemical_formula_weight         1571.97
_chemical_name_systematic
;
5,11,17,23,29,35-Hexa-<i>tert</i>-butyl-37,38,39,40,41,42-
hexakis(ethoxycarbonylmethoxy)calix[6]arene  acetonitrile 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.9037(11)
_cell_angle_beta                 67.7646(11)
_cell_angle_gamma                74.5815(19)
_cell_formula_units_Z            1
_cell_length_a                   12.6190(2)
_cell_length_b                   13.1500(3)
_cell_length_c                   14.8990(4)
_cell_measurement_reflns_used    4823
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      1
_cell_volume                     2177.63(9)
_computing_cell_refinement       'COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'COLLECT and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'Mercury (Macrae <i>et al.</i>, 2006) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19018
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         9990
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+1.3970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                7277
_reflns_number_total             9990
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2398.cif
_cod_data_source_block           I
_cod_original_cell_volume        2177.67(9)
_cod_database_code               2234807
_cod_database_fobs_code          2234807