Attachment of electron-withdrawing 2,4-dinitrobenzene groups to a cryptand-based receptor for Cu(II)/H+ specific exciplex and monomer emissions.
Bag, Bamaprasad; Bharadwaj, Parimal K.; Organic letters 7 (2005) 1573–1576; doi:10.1021/ol050254v

data_1506546
_publ_section_title
;
 Attachment of electron-withdrawing 2,4-dinitrobenzene groups to a
 cryptand-based receptor for Cu(II)/H+ specific exciplex and monomer
 emissions.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1573
_journal_page_last               1576
_journal_paper_doi               10.1021/ol050254v
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C60 H59 N9 O11. 2CH3 C(O)CH3'
_chemical_formula_sum            'C66 H71 N9 O13'
_chemical_formula_weight         1198.32
_chemical_name_systematic
;

 ?

;
_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                101.976(5)
_cell_angle_beta                 91.797(5)
_cell_angle_gamma                98.325(5)
_cell_formula_units_Z            2
_cell_length_a                   10.446(5)
_cell_length_b                   15.755(5)
_cell_length_c                   19.741(5)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      +25
_cell_measurement_theta_min      -25
_cell_volume                     3138(2)
_computing_cell_refinement       'SMART 5.628 (BRUKER, 2003)'
_computing_data_collection       'SMART 5.628 (BRUKER, 2003)'
_computing_data_reduction        'SAINT 6.45 (BRUKER, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1 e'
_computing_publication_material  'Wingx publication routine (Farrugia 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD area detector'
_diffrn_measurement_method       /-w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13286
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9876
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS 2.1'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.267
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         8163
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+1.8113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                6067
_reflns_number_total             8163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol050254vsi20050208_033910.cif
_cod_data_source_block           4
_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 'Empirical'
changed to 'empirical' 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_database_code               1506546