Bis(benzyltrimethylammonium) bis[(4<i>SR</i>,12<i>SR</i>,18<i>RS</i>,26<i>RS</i>)-4,18,26-trihydroxy-12-oxido-13,17-dioxaheptacyclo[14.10.0.0^3,14^.0^4,12^.0^6,11^.0^18,26^.0^19,24^]hexacosa-1,3(14),6,8,10,15,19,21,23-nonaene-5,25-dione] sesquihydrate: dimeric structure formation <i>via</i> [O—H—O]^{-^} <i>negative charge-assisted hydrogen bonds ({–</i>CAHB)} with benzyltrimethylammonium counter-ions
Bengiat, Ravell; Gil, Maayan; Klein, Asne; Bogoslavsky, Benny; Cohen, Shmuel; Almog, Joseph; Acta Crystallographica Section E 72 (2016) 399–402; doi:10.1107/S2056989016002899

data_2241582
_publ_section_title
;
 Bis(benzyltrimethylammonium)
 bis[(4<i>SR</i>,12<i>SR</i>,18<i>RS</i>,26<i>RS</i>)-4,18,26-trihydroxy-12-oxido-13,17-dioxaheptacyclo[14.10.0.0^3,14^.0^4,12^.0^6,11^.0^18,26^.0^19,24^]hexacosa-1,3(14),6,8,10,15,19,21,23-nonaene-5,25-dione]
 sesquihydrate: dimeric structure formation <i>via</i> [O---H---O]^{-^}
 <i>negative charge-assisted hydrogen bonds ({--</i>CAHB)} with
 benzyltrimethylammonium counter-ions
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              399
_journal_page_last               402
_journal_paper_doi               10.1107/S2056989016002899
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '2C10 H16 N +, 2C24 H13 O8 -, 1.5H2 O'
_chemical_formula_moiety         '2(C10 H16 N +), 2(C24 H13 O8 -), 1.5(H2 O)'
_chemical_formula_sum            'C68 H61 N2 O17.5'
_chemical_formula_weight         1186.19
_chemical_name_systematic
;Bis(benzyltrimethylazanium)
bis[(4<i>SR</i>,12<i>SR</i>,18<i>RS</i>,26<i>RS</i>)-4,18,26-trihydroxy-12-oxido-13,17-dioxaheptacyclo[14.10.0.0^3,14^.0^4,12^.0^6,11^.0^18,26^.0^19,24^]hexacosa-1,3(14),6,8,10,15,19,21,23-nonaene-5,25-dione] sesquihydrate
;
_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                102.873(3)
_cell_angle_beta                 106.083(3)
_cell_angle_gamma                95.548(3)
_cell_formula_units_Z            1
_cell_length_a                   10.934(2)
_cell_length_b                   11.088(2)
_cell_length_c                   12.402(2)
_cell_measurement_reflns_used    5453
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      27.993
_cell_measurement_theta_min      2.501
_cell_volume                     1388.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and Mercury
(Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0554
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15809
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             627
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0623P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                4702
_reflns_number_total             5990
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5804sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1388.0(4)
_cod_database_code               2241582
_cod_database_fobs_code          2241582