7,7'-Diureido-2,2'-diindolylmethanes: anion receptors effective in a highly competitive solvent, methanol.
Dydio, Paweł; Zieliński, Tomasz; Jurczak, Janusz; Organic letters 12 (2010) 1076–1078; doi:10.1021/ol1000395

data_1502840
_publ_section_title
;
 7,7'-Diureido-2,2'-diindolylmethanes: anion receptors effective in a
 highly competitive solvent, methanol.
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              1076
_journal_page_last               1078
_journal_paper_doi               10.1021/ol1000395
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C75.24 H121 N10 O8.12 P S2.12'
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_chemical_name_systematic
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 ? 
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 93.146(7)
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_cell_formula_units_Z            2
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_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_molecular_graphics    'Diamond 2.1'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.6479
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_diffrn_measurement_device_type  'KM4 CCD'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_correction_type   multi-scan
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
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_exptl_crystal_size_max          0.36
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.330
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_refine_ls_number_parameters     952
_refine_ls_number_reflns         13942
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0386P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                7819
_reflns_number_total             13942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol1000395_si_002.cif
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_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3961.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1502840