Gelation Landscape Engineering Using a Multi-Reaction Supramolecular Hydrogelator System.
Foster, Jamie S.; Żurek, Justyna M; Almeida, Nuno M. S.; Hendriksen, Wouter E.; le Sage, Vincent A. A.; Lakshminarayanan, Vasudevan; Thompson, Amber L.; Banerjee, Rahul; Eelkema, Rienk; Mulvana, Helen; Paterson, Martin J.; van Esch, Jan H.; Lloyd, Gareth O.; Journal of the American Chemical Society 137 (2015) 14236–14239; doi:10.1021/jacs.5b06988

data_4129494
_publ_section_title
;
 Gelation Landscape Engineering Using a Multi-Reaction Supramolecular
 Hydrogelator System.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14236
_journal_page_last               14239
_journal_paper_doi               10.1021/jacs.5b06988
_journal_volume                  137
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H21 N9 O6, 3(C2 H6 O S)'
_chemical_formula_sum            'C33 H39 N9 O9 S3'
_chemical_formula_weight         801.93
_chemical_melting_point          ?
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-10-01
_audit_creation_method           CRYSTALS_ver_14.61_build_5555
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   18.241(2)
_cell_length_b                   18.241(2)
_cell_length_c                   6.5002(16)
_cell_measurement_reflns_used    1644
_cell_measurement_temperature    150
_cell_measurement_theta_max      74
_cell_measurement_theta_min      5
_cell_volume                     1873.1(5)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11882
_diffrn_reflns_theta_full        76.093
_diffrn_reflns_theta_max         80.098
_diffrn_reflns_theta_min         4.849
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.370
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            clear_pale_yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.47
_refine_ls_abs_structure_details 'Flack (1983), 1082 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.05(4)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9566
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2400
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.0003066
_refine_ls_shift/su_mean         0.0000599
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 0.65P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1737
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1737
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -8
_reflns_number_gt                1821
_reflns_number_total             2410
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.56
_oxford_diffrn_Wilson_scale      0.04
_oxford_refine_ls_r_factor_ref   0.0791
_oxford_refine_ls_scale          3.87(12)
_oxford_reflns_number_all        2400
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 021alt15
_cod_data_source_file            ja5b06988_si_003.cif
_cod_data_source_block           Ce
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' 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 '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1873.1(6)
_cod_original_sg_symbol_H-M      'P 3 1 c '
_cod_database_code               4129494