Probing Molecular Recognition in the Solid-State by Use of an Enolizable Chromophoric Barbituric Acid
Ina Bolz; Chulsoon Moon; Volker Enkelmann; Gunther Brunklaus; Stefan Spange; Journal of Organic Chemistry 73 (2008) 4783–4793; doi:10.1021/jo800598z

data_4023514
_publ_contact_author_address
; Max-Planck-Institute for Polymer Research 
 Ackermannweg 10
 D_55128 Mainz 
 Germany 
;
_publ_contact_author_email       ve@mpip-mainz.mpg.de
_publ_contact_author_fax         'Int+6131 379100'
_publ_contact_author_name        'Volker Enkelmann'
_publ_contact_author_phone       'Int+6131 379133'
_publ_section_title
;
 Probing Molecular Recognition in the Solid-State by Use
 of an Enolizable Chromophoric Barbituric Acid
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4783
_journal_page_last               4793
_journal_paper_doi               10.1021/jo800598z
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C29.60 H35.20 N6.40 O5.60'
_chemical_formula_sum            'C29.6 H35.2 N6.4 O5.6'
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_space_group_IT_number           14
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_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
_audit_creation_date             08-01-28
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 97.3302(13)
_cell_angle_gamma                90
_cell_formula_units_Z            5
_cell_length_a                   8.9840(5)
_cell_length_b                   17.4356(7)
_cell_length_c                   23.5112(8)
_cell_measurement_reflns_used    0
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_cell_measurement_theta_min      0
_cell_volume                     3652.7(3)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            51851
_diffrn_reflns_theta_full        25.227
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         4.005
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       needle
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000568
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 3.55 -7.24 1.79 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0263
_refine_ls_wR_factor_gt          0.0147
_refine_ls_wR_factor_ref         0.0147
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                3647
_reflns_number_total             9399
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            jo800598z-File001.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C29.60 H35.20 N6.40 O5.60'
_cod_database_code               4023514