Fluorescent probe for detection of bacteria: conformational trigger upon bacterial reduction of an azo bridge
Nicholas J. W. Rattray; Waleed A. Zalloum; David Mansell; Joe Latimer; Carl H. Schwalbe; Alexander J. Blake; Elena V. Bichenkova; Sally Freeman; Chem.Commun. 48 (2012) 6393–; doi:10.1039/c2cc32521g

data_7107871
_publ_section_title
;
 Fluorescent probe for detection of bacteria: conformational trigger upon
 bacterial reduction of an azo bridge
;
_journal_coden_Cambridge         0182
_journal_name_full               Chem.Commun.
_journal_page_first              6393
_journal_paper_doi               10.1039/c2cc32521g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C30 H32 N4 O6 S2'
_chemical_formula_sum            'C30 H32 N4 O6 S2'
_chemical_formula_weight         608.72
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue Feb 01 06:46:28 2011'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.0493(16)
_cell_length_b                   21.2442(13)
_cell_length_c                   11.3248(5)
_cell_measurement_reflns_used    4744
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.1385
_cell_measurement_theta_min      2.9926
_cell_volume                     5785.9(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1592
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details
;
1 omega -69.00 30.00 1.0000 112.2900
omega____ theta____ kappa____ phi______ frames
- -28.3928 77.0000 -150.0000 99

2 omega -72.00 39.00 1.0000 112.2900
omega____ theta____ kappa____ phi______ frames
- -28.3928 77.0000 90.0000 111

;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0030786000
_diffrn_orient_matrix_UB_12      0.0315729000
_diffrn_orient_matrix_UB_13      0.0190591000
_diffrn_orient_matrix_UB_21      -0.0290491000
_diffrn_orient_matrix_UB_22      -0.0018424000
_diffrn_orient_matrix_UB_23      -0.0105938000
_diffrn_orient_matrix_UB_31      -0.0042326000
_diffrn_orient_matrix_UB_32      -0.0105829000
_diffrn_orient_matrix_UB_33      0.0587265000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18834
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light_green
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6458
_refine_ls_number_restraints     389
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+1.3276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                3289
_reflns_number_total             6458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32521g.txt
_cod_data_source_block           global
_cod_database_code               7107871
_chemical_oxdiff_usercomment     'NNDABS #10116 for CS/AJB, RT, Twinned crystal'
_reflns_odcompleteness_completeness 98.90
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1