Reactivity-based fluoride detection: evolving design principles for spring-loaded turn-on fluorescent probes.
Jiang, Xuan; Vieweger, Mario C.; Bollinger, John C.; Dragnea, Bogdan; Lee, Dongwhan; Organic letters 9 (2007) 3579–3582; doi:10.1021/ol7014187

data_1505504
_publ_section_title
;
 Reactivity-based fluoride detection: evolving design principles for
 spring-loaded turn-on fluorescent probes.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              3579
_journal_page_last               3582
_journal_paper_doi               10.1021/ol7014187
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C48 H51 N3 O6, 0.55 C H Cl3, 0.45 C3 H6 O'
_chemical_formula_sum            'C49.9 H54.25 Cl1.65 N3 O6.45'
_chemical_formula_weight         857.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.278(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.833(5)
_cell_length_b                   23.216(7)
_cell_length_c                   12.201(4)
_cell_measurement_reflns_used    1012
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      2.81
_cell_volume                     4472(2)
_computing_cell_refinement       'SAINT 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT 6.45'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      126(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
'   0.30 degree frames measured for  30.16 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            49054
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; Data were corrected for absorption, interframe scaling differences, and other
  systematic errors via program SADABS 2006/1 (Sheldrick, 2006).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1817
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         7959
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0553
_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
   [\s^2^(Fo^2^)+2.5*Fo^2^+(0.07*Fo^2^)^2^]^-1^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1645
_reflns_number_gt                4929
_reflns_number_total             7959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7014187-file001.cif
_cod_data_source_block           06160
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C49.90 H54.25 Cl1.65 N3 O6.45'
_cod_database_code               1505504