Crystal structure of pyridinium 1,1'-bis(4-hydroxy- pyrimid-6-on-2- thion-5-yl)-1''-(4-nitrophenyl)methane methanol solvate monohydrate, (C~5~H~6~N)(C~15~H~10~N~5~O~6~S~2~) · CH~3~OH · H~2~O
K. Van Hecke; P. Nockemann; L. Van Meervelt; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 155–156; doi:

data_8101725
_publ_section_title
;
Crystal structure of pyridinium 1,1'-bis(4-hydroxy- pyrimid-6-on-2-
thion-5-yl)-1''-(4-nitrophenyl)methane methanol solvate monohydrate, 
(C~5~H~6~N)(C~15~H~10~N~5~O~6~S~2~) &#x00B7; CH~3~OH &#x00B7; H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              155
_journal_page_last               156
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C15 H10 N5 O6 S2, C5 H6 N, C H4 O, H2 O'
_chemical_formula_sum            'C21 H22 N6 O8 S2'
_chemical_formula_weight         550.57
_chemical_name_systematic
; 
1,1'-bis(4-hydroxy-pyrimid-6-on-2-thion-5-yl)-1"-(4-nitrophenyl)methane 
pyridinium salt methanol solvate monohydrate
;
_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                 95.131(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1931(8)
_cell_length_b                   11.9627(7)
_cell_length_c                   20.2987(15)
_cell_measurement_temperature    100(2)
_cell_volume                     2465.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    PLUTON
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13612
_diffrn_reflns_theta_full        58.92
_diffrn_reflns_theta_max         58.92
_diffrn_reflns_theta_min         4.29
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.7892
_exptl_absorpt_correction_T_min  0.5227
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Platon
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0791
_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^)+(0.1404P)^2^+1.0496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2292
_reflns_number_gt                2464
_reflns_number_total             3489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1464.cff
_cod_data_source_block           wim22
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101725