New Chromogenic and Fluorescent Probes for Anion Detection: Formation of a [2 + 2] Supramolecular Complex on Addition of Fluoride with Positive Homotropic Cooperativity
Chan-Yu Chen; Tzu-Pin Lin; Chine-Kun Chen; Su-Ching Lin; Mei-Chun Tseng; Yuh-Sheng Wen; Shih-Sheng Sun; Journal of Organic Chemistry 73 (2008) 900–911; doi:10.1021/jo7019916

data_4023228
_publ_section_title
;
 New Chromogenic and Fluorescent Probes for Anion Detection: Formation
 of a [2 + 2] Supramolecular Complex on Addition of Fluoride
 with Positive Homotropic Cooperativity
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              900
_journal_page_last               911
_journal_paper_doi               10.1021/jo7019916
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C42 H44 N10 O4'
_chemical_formula_sum            'C42 H44 N10 O4'
_chemical_formula_weight         752.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.569(3)
_cell_angle_beta                 79.168(4)
_cell_angle_gamma                76.872(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8797(5)
_cell_length_b                   12.9092(7)
_cell_length_c                   15.6505(8)
_cell_measurement_reflns_used    686
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      20.75
_cell_measurement_theta_min      2.35
_cell_volume                     1883.85(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0920
_diffrn_reflns_av_sigmaI/netI    0.3439
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13900
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9986
_exptl_absorpt_correction_T_min  0.8954
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00058(7)
_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   0.573
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.574
_refine_ls_R_factor_all          0.1863
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0001P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                1861
_reflns_number_total             6641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7019916-File002.cif
_cod_data_source_block           i7167
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4023228