XRD and DFT-modelized structures of a pteridine-2,4(1H,3H)-dithione/N,N'-dimethylformamide H-bonded cluster (2:2). MO study of the coordination ability.
Illán-Cabeza, Nuria A; Peña-Ruiz, Tomás; Moreno-Carretero, Miguel N; Journal of molecular modeling 18 (2012) 815–824; doi:10.1007/s00894-011-1109-1

data_1549447
_publ_section_title
;
 XRD and DFT-modelized structures of a
 pteridine-2,4(1H,3H)-dithione/N,N'-dimethylformamide H-bonded cluster
 (2:2). MO study of the coordination ability.
;
_journal_issue                   2
_journal_name_full               'Journal of molecular modeling'
_journal_page_first              815
_journal_page_last               824
_journal_paper_doi               10.1007/s00894-011-1109-1
_journal_volume                  18
_journal_year                    2012
_chemical_formula_moiety         'C6 H 4 N4 S2, C3 H7 N O'
_chemical_formula_sum            'C9 H11 N5 O S2'
_chemical_formula_weight         269.35
_chemical_name_common            DTLM
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 95.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.673(5)
_cell_length_b                   5.3966(11)
_cell_length_c                   16.522(3)
_cell_measurement_reflns_used    28778
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      3.04
_cell_volume                     2367.3(8)
_computing_cell_refinement       'Dirax/lsq (Duisenberg&Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg& Shreurs, 1990-2000)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28778
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.7935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v 3.10, 2003'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0688P)^2^+6.0096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                1891
_reflns_number_total             2451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            DTLM_CIF.cif
_cod_data_source_block           xprepdtlm2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_sg_symbol_H-M      'C 12/c1'
_cod_database_code               1549447