Reactions of 1,3-diethyl-2-thiobarbituric acid with aldehydes: formation of arylbis(1,3-diethyl-2-thiobarbitur-5-yl)methanes † and crystallographic evidence for ground state polarisation in 1,3-diethyl-5-[4-(dimethylamino)benzylidene]-2-thiobarbituric acid
Adamson, Jason; Coe, Benjamin J.; Grassam, Helen L.; Jeffery, John C.; Coles, Simon J.; Hursthouse, Michael B.; Journal of the Chemical Society, Perkin Transactions 1  (1999) 2483–; doi:10.1039/a904015c

data_7213099
_publ_section_title
;
 Reactions of 1,3-diethyl-2-thiobarbituric acid with aldehydes: formation
 of arylbis(1,3-diethyl-2-thiobarbitur-5-yl)methanes&#x200A;&#x2020; and
 crystallographic evidence for ground state polarisation in
 1,3-diethyl-5-[4-(dimethylamino)benzylidene]-2-thiobarbituric acid
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_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              2483
_journal_paper_doi               10.1039/a904015c
_journal_year                    1999
_chemical_formula_sum            'C23 H28 N4 O4 S2'
_chemical_formula_weight         488.61
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             1999-05-11T16:40:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.23(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9200(10)
_cell_length_b                   9.8450(10)
_cell_length_c                   26.8780(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2358.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22873
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    0.264
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.284
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                2757
_reflns_number_total             3233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904015csup1.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7213099