Aqua(μ-cone-26,28-dibutoxy-25,27-bis{<i>N</i>-[5-(dimethylamino)naphthalene-1-sulfonyl]carbamoylmethoxy}-5,11,17,23-tetrakis(1,1-dimethylethyl)calix[4]arene(2{-}))disodium acetonitrile tetrasolvate
Dinake, Pogisego; Prokhorova, Polina E.; Talanov, Vladimir S.; Butcher, Ray J.; Talanova, Galina G.; Acta Crystallographica Section E 68 (2012) m460–m461; doi:10.1107/S1600536812010768

data_2234248
_publ_section_title
;
 Aqua(\m-cone-26,28-dibutoxy-25,27-bis{<i>N</i>-[5-(dimethylamino)naphthalene-1-sulfonyl]carbamoylmethoxy}-5,11,17,23-tetrakis(1,1-dimethylethyl)calix[4]arene(2{-}))disodium
 acetonitrile tetrasolvate
;
_journal_coeditor_code           HG5188
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m460
_journal_page_last               m461
_journal_paper_doi               10.1107/S1600536812010768
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Na2 (C80 H98 N4 O10 S2) (H2 O)], 4(C2 H3 N)'
_chemical_formula_moiety         'C80 H98 N4 O10 S2, Na2, H2 O, 4(C2 H3 N)'
_chemical_formula_sum            'C88 H112 N8 Na2 O11 S2'
_chemical_formula_weight         1567.96
_chemical_name_systematic
;
Aqua(\m-cone-26,28-dibutoxy-25,27-bis{<i>N</i>-[5-(dimethylamino)naphthalene-
1-sulfonyl]carbamoylmethoxy}-5,11,17,23-tetrakis(1,1-
dimethylethyl)calix[4]arene(2-))disodium  acetonitrile tetrasolvate
;
_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                81.799(2)
_cell_angle_beta                 87.108(2)
_cell_angle_gamma                64.007(2)
_cell_formula_units_Z            4
_cell_length_a                   18.9264(3)
_cell_length_b                   19.3850(5)
_cell_length_c                   26.0062(7)
_cell_measurement_reflns_used    19166
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5470
_cell_measurement_theta_min      2.7362
_cell_volume                     8487.8(4)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65382
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.72
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.8170
_exptl_crystal_size_mid          0.2463
_exptl_crystal_size_min          0.0689
_platon_squeeze_details
;
equated to 2(CH~3~CN) molecules per molecule of complex.
;
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.921
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1908
_refine_ls_number_reflns         34199
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0802
_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^)+(0.1615P)^2^+2.9659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2354
_refine_ls_wR_factor_ref         0.2526
_reflns_number_gt                26391
_reflns_number_total             34199
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5188.cif
_cod_data_source_block           I
_cod_original_cell_volume        8487.8(3)
_cod_database_code               2234248
_cod_database_fobs_code          2234248