Enzymatically triggered chromogenic cross-linking agents under physiological conditions
Fujita, Hikaru; Dou, Jinghuai; Matsumoto, Nobuyuki; Wu, Zhiyuan; Lindsey, Jonathan S.; New Journal of Chemistry 44 (2020) 719–743; doi:10.1039/C9NJ04126E

data_7059168
_publ_section_title
;
 Enzymatically triggered chromogenic cross-linking agents under
 physiological conditions
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              719
_journal_page_last               743
_journal_paper_doi               10.1039/C9NJ04126E
_journal_volume                  44
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         '(C24 H25 Br2 N O12), 0.5(C3 H6 O)'
_chemical_formula_sum            'C25.5 H28 Br2 N O12.5'
_chemical_formula_weight         708.31
_chemical_name_common            Fujita255-2
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2019-03-11 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4601(5)
_cell_length_b                   14.6763(5)
_cell_length_c                   28.7051(9)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      31.3902
_cell_measurement_theta_min      2.4959
_cell_volume                     5670.5(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.38A (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 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0448
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            116273
_diffrn_reflns_theta_full        33.19
_diffrn_reflns_theta_max         33.19
_diffrn_reflns_theta_min         1.67
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.926
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
mu from formula
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.529
_refine_ls_abs_structure_details
;

Flack x determined using 7920 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0058(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         21707
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.6647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                19329
_reflns_number_total             21707
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04126e2.cif
_cod_data_source_block           rds762
_cod_depositor_comments
;Adding full bibliography for 7059168--7059169.cif.

 Adding full bibliography for 7059168--7059169.cif.
;
_cod_original_formula_sum        'C25.50 H28 Br2 N O12.50'
_cod_database_code               7059168
_shelx_res_checksum              78942