Shape-selective fluorescent sensing ensemble using a tweezer-type metalloreceptor.
Plante, Jeffrey P.; Glass, Timothy E.; Organic letters 8 (2006) 2163–2166; doi:10.1021/ol060641k

data_1505977
_publ_section_title
;
 Shape-selective fluorescent sensing ensemble using a tweezer-type
 metalloreceptor.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              2163
_journal_page_last               2166
_journal_paper_doi               10.1021/ol060641k
_journal_volume                  8
_journal_year                    2006
_chemical_compound_source        synthesized
_chemical_formula_sum            'C35 H36 Cl2 Cu N6 O12'
_chemical_formula_weight         867.14
_chemical_name_common            bisimpyrcuclo4bindingpyridine2aldehyde
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.85
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.499(4)
_cell_length_b                   12.818(4)
_cell_length_c                   24.388(8)
_cell_measurement_reflns_used    976
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.3
_cell_volume                     3777(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart CCD area Detector'
_diffrn_measurement_method       'Omega Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26038
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker Apex'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1788
_exptl_crystal_recrystallization_method 'vapor diffusion acetone benzene'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8293
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0771P)^2^+3.6111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                6896
_reflns_number_total             8293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol060641ksi20060317_021404.cif
_cod_data_source_block           jppbisimcuclo4pyridine2aldehyde
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1505977