Counteranion Driven Homochiral Assembly of a Cationic C3-Symmetric Gelator through Ion-Pair Assisted Hydrogen Bond.
Maity, Arunava; Gangopadhyay, Monalisa; Basu, Arghya; Aute, Sunil; Babu, Sukumaran Santhosh; Das, Amitava; Journal of the American Chemical Society 138 (2016) 11113–11116; doi:10.1021/jacs.6b06312

data_4130743
_publ_section_title
;
 Counteranion Driven Homochiral Assembly of a Cationic C3-Symmetric
 Gelator through Ion-Pair Assisted Hydrogen Bond.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11113
_journal_page_last               11116
_journal_paper_doi               10.1021/jacs.6b06312
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C19 H18 N9, C10 H19 O4 S, C H3 O'
_chemical_formula_sum            'C30 H40 N9 O5 S'
_chemical_formula_weight         638.77
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.570(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.376(5)
_cell_length_b                   7.384(2)
_cell_length_c                   26.915(7)
_cell_measurement_reflns_used    3978
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      59.75
_cell_measurement_theta_min      2.63
_cell_volume                     3534.6(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2347
_diffrn_reflns_av_sigmaI/netI    0.2191
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39790
_diffrn_reflns_theta_full        67.38
_diffrn_reflns_theta_max         67.38
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  0.237
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.415
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6286
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.419
_refine_ls_R_factor_all          0.2718
_refine_ls_R_factor_gt           0.2114
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5036
_refine_ls_wR_factor_ref         0.5381
_reflns_number_gt                3163
_reflns_number_total             6286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b06312_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3534.5(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4130743