Chromogenic agents built around a multifunctional double-triazine framework for enzymatically triggered cross-linking under physiological conditions
Fujita, Hikaru; Zhang, Yunlong; Wu, Zhiyuan; Lindsey, Jonathan S.; New Journal of Chemistry 44 (2020) 3856–3867; doi:10.1039/C9NJ06187H

data_7059325
_publ_section_title
;
 Chromogenic agents built around a multifunctional double-triazine
 framework for enzymatically triggered cross-linking under physiological
 conditions
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3856
_journal_page_last               3867
_journal_paper_doi               10.1039/C9NJ06187H
_journal_volume                  44
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C31 H33 N O12'
_chemical_formula_sum            'C31 H33 N O12'
_chemical_formula_weight         611.58
_chemical_name_common            Fujita215-2
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-03-11 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                115.2260(9)
_cell_angle_beta                 101.8176(10)
_cell_angle_gamma                93.6185(11)
_cell_formula_units_Z            1
_cell_length_a                   5.6782(2)
_cell_length_b                   11.7351(4)
_cell_length_c                   12.7603(4)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      22.3937
_cell_measurement_theta_min      1.9495
_cell_volume                     741.94(4)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21480
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.158
_refine_ls_abs_structure_details
;

Flack x determined using 3151 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7272
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0371P)^2^+0.1277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                6809
_reflns_number_total             7272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj06187h2.cif
_cod_data_source_block           rds698
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059325.cif.

 Adding full bibliography for 7059325.cif.
;
_cod_database_code               7059325
_shelx_res_checksum              13841