Metabolic pathways of dithiocarbamates from laboratory powder diffraction data
Chernyshev, Vladimir V.; Paseshnichenko, Ksenia A.; Makarov, Vadim A.; Sonneveld, Eduard J.; Schenk, Hendrik; Acta Crystallographica Section C 57 (2001) 72–75; doi:10.1107/S0108270100013457

data_2011690
_publ_section_title
;
 Metabolic pathways of dithiocarbamates from laboratory powder
 diffraction data
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              72
_journal_page_last               75
_journal_paper_doi               10.1107/S0108270100013457
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C9 H16 N5 O2 + , Cl - , H2 O'
_chemical_formula_structural     'C9 H16 N5 O2 + , Cl - , H2 O'
_chemical_formula_sum            'C9 H18 Cl N5 O3'
_chemical_formula_weight         279.73
_chemical_name_systematic
;
4-Diethylamino-6-methylamino-5-nitropyrimidinium chloride monohydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.271(3)
_cell_length_b                   6.8360(2)
_cell_length_c                   19.642(2)
_cell_measurement_temperature    295(2)
_cell_volume                     1379.1(4)
_computing_cell_refinement       'LSPAID (Visser et al., 1986)'
_computing_data_collection
'Johannson LS18 linescanner data collection program'
_computing_data_reduction        'PROFIT (Philips, 1996)'
_computing_molecular_graphics    'PLUTON (Spek, 1992)'
_computing_publication_material
'MRIA, SHELXL93 (Sheldrick, 1993) and PARST (Nardelli, 1983)'
_computing_structure_refinement  MRIA
_computing_structure_solution    'MRIA (Zlokazov & Chernyshev, 1992)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'Enraf-Nonius Guinier Johannson camera FR 552'
_diffrn_radiation_monochromator  quartz
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54059
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_exptl_absorpt_coefficient_mu    2.563
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_refine_diff_density_max         .6
_refine_diff_density_min         -.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.86
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    15
_refine_ls_number_parameters     141
_refine_ls_number_restraints     74
_refine_ls_shift/su_max          .05
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            br1303.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_cell_volume        1379.1(6)
_cod_database_code               2011690