High-contrast Cu(I)-selective fluorescent probes based on synergistic electronic and conformational switching.
Chaudhry, Aneese F.; Mandal, Subrata; Hardcastle, Kenneth I.; Fahrni, Christoph J.; Chemical science (Royal Society of Chemistry : 2010) 2 (2011) 1016–1024; doi:10.1039/C1SC00024A

data_1515551
_publ_section_title
;
 High-contrast Cu(I)-selective fluorescent probes based on synergistic
 electronic and conformational switching.
;
_journal_issue                   6
_journal_name_full
'Chemical science (Royal Society of Chemistry : 2010)'
_journal_page_first              1016
_journal_page_last               1024
_journal_paper_doi               10.1039/C1SC00024A
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C16 H27 Cu F6 N P S3'
_chemical_formula_sum            'C16 H27 Cu F6 N P S3'
_chemical_formula_weight         538.08
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.377(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.503(3)
_cell_length_b                   13.996(3)
_cell_length_c                   10.645(2)
_cell_measurement_reflns_used    1801
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.93
_cell_measurement_theta_min      2.50
_cell_volume                     2178.9(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1632
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34458
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.9173
_exptl_absorpt_correction_T_min  0.5129
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.330
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0031(14)
_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   1.803
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.803
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[0.00000+1.00000exp(4.57(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+5.9700*P+(0.1070P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2765
_reflns_number_gt                2570
_reflns_number_total             4987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00024a.txt
_cod_data_source_block           cf_249
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1515551