Non-Peptide-based fluorogenic small-molecule probe for elastase.
Sun, Qi; Li, Jun; Liu, Wan-Nian; Dong, Qing-Jian; Yang, Wen-Chao; Yang, Guang-Fu; Analytical chemistry 85 (2013) 11304–11311; doi:10.1021/ac402097g

data_1513068
_publ_section_title
;
 Non-Peptide-based fluorogenic small-molecule probe for elastase.
;
_journal_issue                   23
_journal_name_full               'Analytical chemistry'
_journal_page_first              11304
_journal_page_last               11311
_journal_paper_doi               10.1021/ac402097g
_journal_volume                  85
_journal_year                    2013
_chemical_formula_sum            'C13 H5 F8 N O3'
_chemical_formula_weight         375.18
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 99.151(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   25.111(4)
_cell_length_b                   9.5073(15)
_cell_length_c                   23.702(4)
_cell_measurement_reflns_used    6697
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      2.29
_cell_volume                     5586.5(16)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20668
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.9770
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00061(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+4.6905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                4076
_reflns_number_total             5488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ac402097g_si_002.cif
_cod_data_source_block           e:\121228a\work\mo_121228a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5586.7(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1513068