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_1506547
_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         'C69 H67 N7 O7'
_chemical_formula_sum            'C69 H67 N7 O7'
_chemical_formula_weight         1106.30
_chemical_melting_point          412.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 110.001(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4950(3)
_cell_length_b                   33.60100(10)
_cell_length_c                   14.1070(2)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      +28
_cell_measurement_theta_min      -28
_cell_volume                     5565.53(19)
_computing_cell_refinement       'SAINT 6.45 (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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD BRUKER SMART APEX'
_diffrn_measurement_method       /-w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_correction_T_min  0.9880
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.1 (BRUKER, 2003)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_F_000             2344
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_refine_ls_R_factor_all          0.0808
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1129P)^2^+1.6962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
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_reflns_number_gt                7497
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_cod_data_source_file            ol050254vsi20050208_033910.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '139 degree C' was changed to
'412.15' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' 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_original_cell_volume        5565.52(16)
_cod_database_code               1506547