Controlling Supramolecular Chirality of Two-Component Hydrogels by J- and H-Aggregation of Building Blocks.
Liu, Guofeng; Sheng, Jianhui; Wu, Hongwei; Yang, Chaolong; Yang, Guangbao; Li, Yongxin; Ganguly, Rakesh; Zhu, Liangliang; Zhao, Yanli; Journal of the American Chemical Society 140 (2018) 6467–6473; doi:10.1021/jacs.8b03309

data_4132369
_publ_section_title
;
 Controlling Supramolecular Chirality of Two-Component Hydrogels by J- and
 H-Aggregation of Building Blocks.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6467
_journal_page_last               6473
_journal_paper_doi               10.1021/jacs.8b03309
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C10 H12 N4 O2'
_chemical_formula_weight         220.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 96.707(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8903(7)
_cell_length_b                   4.6929(3)
_cell_length_c                   11.8569(9)
_cell_measurement_reflns_used    1849
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.4232
_cell_measurement_theta_min      3.8213
_cell_volume                     546.56(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11143
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_diffrn_reflns_theta_max         31.07
_diffrn_reflns_theta_min         3.82
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.503
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     79
_refine_ls_number_reflns         1748
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.3356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                1229
_reflns_number_total             1748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b03309_si_003.cif
_cod_data_source_block           zhao138m
_cod_depositor_comments
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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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4132369
_shelx_res_checksum              52483
_shelx_hkl_checksum              67078