Crystal structure of (acetato-κ<i>O</i>)(ethanol-κ<i>O</i>)[(9<i>S</i>,17<i>S</i>,21<i>S</i>,29<i>S</i>)-9,17,21,29-tetrahydroxy-18,30-dioxaoctacyclo[18.10.0.0^2,7^.0^8,19^.0^9,17^.0^11,16^.0^21,29^.0^23,28^]triaconta-1,3,5,7,11(16),12,14,19,23(28),24,26-undecaene-10,22-dione-κ^3^<i>O</i>^18^,<i>O</i>^21^,<i>O</i>^22^]caesium ethanol monosolvate
Bengiat, Ravell; Gil, Maayan; Klein, Asne; Bogoslavsky, Benny; Cohen, Shmuel; Yardeni, Guy; Zilbermann, Israel; Almog, Joseph; Acta Crystallographica Section E 72 (2016) 884–887; doi:10.1107/S2056989016008860

data_2241709
_publ_section_title
;
 Crystal structure of
 (acetato-\k<i>O</i>)(ethanol-\k<i>O</i>)[(9<i>S</i>,17<i>S</i>,21<i>S</i>,29<i>S</i>)-9,17,21,29-tetrahydroxy-18,30-dioxaoctacyclo[18.10.0.0^2,7^.0^8,19^.0^9,17^.0^11,16^.0^21,29^.0^23,28^]triaconta-1,3,5,7,11(16),12,14,19,23(28),24,26-undecaene-10,22-dione-\k^3^<i>O</i>^18^,<i>O</i>^21^,<i>O</i>^22^]caesium
 ethanol monosolvate
;
_journal_coeditor_code           LH5813
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              884
_journal_page_last               887
_journal_paper_doi               10.1107/S2056989016008860
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cs (C2 H3 O2) (C28 H16 O8) (C2 H6 O)], C2 H6 O'
_chemical_formula_moiety         'C28 H16 O8, 2(C2 H6 O), Cs, C2 H3 O2'
_chemical_formula_sum            'C34 H31 Cs O12'
_chemical_formula_weight         764.50
_chemical_name_systematic
;(Acetato-\k<i>O</i>)(ethanol-\k<i>O</i>)[(9<i>S</i>,17<i>S</i>,21<i>S</i>,29<i>S</i>)-9,17,21,29-tetrahydroxy-18,30-dioxaoctacyclo[18.10.0.0^2,7^.0^8,19^.0^9,17^.0^11,16^.0^21,29^.0^23,28^]triaconta-1,3,5,7,11(16),12,14,19,23(28),24,26-undecaene-10,22-dione-\k^3^<i>O</i>^18^,<i>O</i>^21^,<i>O</i>^22^]caesium
ethanol monosolvate
;
_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                74.741(2)
_cell_angle_beta                 70.932(2)
_cell_angle_gamma                89.095(2)
_cell_formula_units_Z            2
_cell_length_a                   10.609(2)
_cell_length_b                   11.669(2)
_cell_length_c                   14.319(2)
_cell_measurement_reflns_used    7362
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      28.092
_cell_measurement_theta_min      2.114
_cell_volume                     1611.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17584
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.8582
_exptl_absorpt_correction_T_min  0.5105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prisme
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.724
_refine_diff_density_min         -0.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+1.2130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                6818
_reflns_number_total             6917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5813sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1611.5(4)
_cod_database_code               2241709
_cod_database_fobs_code 2241709