Supramolecular fluorescence enhancement via coordination-driven self-assembly in bis-picolylcalixarene blue-emitting M2L2Xn macrocycles.
Guzmán-Percástegui, Edmundo; Vonlanthen, Mireille; Quiroz-García, Beatriz; Flores-Alamo, Marcos; Rivera, Ernesto; Castillo, Ivan; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15966–15975; doi:10.1039/c5dt02058a

data_7036065
_publ_section_title
;
 Supramolecular fluorescence enhancement via coordination-driven
 self-assembly in bis-picolylcalixarene blue-emitting M2L2Xn macrocycles.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15966
_journal_page_last               15975
_journal_paper_doi               10.1039/c5dt02058a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C56 H66 N2 O4, 2(C2 H6 O S)'
_chemical_formula_sum            'C60 H78 N2 O6 S2'
_chemical_formula_weight         987.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2015-07-29T23:29:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-07-30 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                94.145(3)
_cell_angle_beta                 92.860(3)
_cell_angle_gamma                115.723(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5555(5)
_cell_length_b                   13.2415(5)
_cell_length_c                   20.8060(7)
_cell_measurement_reflns_used    8158
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.4562
_cell_measurement_theta_min      3.5307
_cell_volume                     2848.9(2)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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;
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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_computing_molecular_graphics
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          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
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_computing_publication_material
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        'WinGX publication routines (Farrugia, 1999)'                 
    L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution
;
      'SHELXS-2014 (Sheldrick, 2008)'
      G. M. Sheldrick, Acta Crystallogr., Sect. A: 
      Found. Crystallogr., 2008, 64, 112-122.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0346121
_diffrn_orient_matrix_UB_12      -0.0299424
_diffrn_orient_matrix_UB_13      -0.0109881
_diffrn_orient_matrix_UB_21      -0.0227367
_diffrn_orient_matrix_UB_22      -0.0006838
_diffrn_orient_matrix_UB_23      -0.0324069
_diffrn_orient_matrix_UB_31      0.0544569
_diffrn_orient_matrix_UB_32      0.0517425
_diffrn_orient_matrix_UB_33      -0.0026466
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25890
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.456
_diffrn_reflns_theta_min         3.531
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.42
_refine_diff_density_max         1.723
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13293
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+2.1202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1823
_reflns_Friedel_coverage         0
_reflns_number_gt                9843
_reflns_number_total             13293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02058a2.cif
_cod_data_source_block           egp-r59
_cod_depositor_comments          'Adding full bibliography for 7036065.cif.'
_cod_database_code               7036065
_shelx_estimated_absorpt_t_min   0.92
_shelx_estimated_absorpt_t_max   0.942