Cation-induced fluorescent excimer emission in calix[4]arene-chemosensors bearing quinoline as a fluorogenic unit: experimental, molecular modeling and crystallographic studies
Patra, Subrata; Gunupuru, Ravi; Lo, Rabindranath; Suresh, E.; Ganguly, Bishwajit; Paul, Parimal; New Journal of Chemistry 36 (2012) 988–; doi:10.1039/c2nj20904g

data_7052879
_publ_section_title
;
 Cation-induced fluorescent excimer emission in calix[4]arene-chemosensors
 bearing quinoline as a fluorogenic unit: experimental, molecular modeling
 and crystallographic studies
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              988
_journal_paper_doi               10.1039/c2nj20904g
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C52 H42 Cl6 N4 O6'
_chemical_formula_weight         1031.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.850(3)
_cell_angle_beta                 90.681(3)
_cell_angle_gamma                103.566(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1151(18)
_cell_length_b                   12.632(2)
_cell_length_c                   20.705(4)
_cell_measurement_reflns_used    4740
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.94
_cell_measurement_theta_min      2.24
_cell_volume                     2452.2(8)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0282
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17449
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_correction_T_min  0.7564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCKS
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.73
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_exptl_crystal_size_min          0.13
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_refine_ls_number_reflns         8534
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_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^)+(0.1240P)^2^+2.0889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2498
_reflns_number_gt                5934
_reflns_number_total             8534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj20904g.txt
_cod_data_source_block           compound_2
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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_cell_volume        2452.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052879