6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two tautomers present in the same crystal?
Gerhardt, Valeska; Bolte, Michael; Acta Crystallographica Section C 72 (2016) 84–93; doi:10.1107/S2053229615024080

data_2020336
_publ_section_title
;
 6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two
 tautomers present in the same crystal?
;
_journal_coeditor_code           UK3121
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              84
_journal_page_last               93
_journal_paper_doi               10.1107/S2053229615024080
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '2C5 H6 Br N3 O , C5 H9 N O'
_chemical_formula_moiety         '2(C5 H6 Br N3 O), C5 H9 N O'
_chemical_formula_sum            'C15 H21 Br2 N7 O3'
_chemical_formula_weight         507.21
_chemical_name_systematic
;2-amino-5-bromo-6-methylpyrimidin-4(3<i>H</i>)-one--2-amino-5-bromo-6-methylpyrimidin-4(1<i>H</i>)-one <i>N</i>-methylpyrrolidin-2-one monosolvate
(1/1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 103.096(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7075(14)
_cell_length_b                   14.0308(11)
_cell_length_c                   11.8308(14)
_cell_measurement_reflns_used    7488
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.995
_cell_measurement_theta_min      3.39
_cell_volume                     1892.8(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and XP in SHELXTL-Plus (Sheldrick,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDSII two-circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10611
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.672
_diffrn_reflns_theta_min         3.400
_exptl_absorpt_coefficient_mu    4.315
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
X-AREA (Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.758
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0855P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                2736
_reflns_number_total             3544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            uk3121sup1.cif
_cod_data_source_block           III
_cod_depositor_comments
;Adding full bibliography for 2020333--2020337.cif.

 Adding full bibliography for 2020333--2020337.cif.
;
_cod_database_code               2020336
_cod_database_fobs_code          2020336
_shelx_estimated_absorpt_t_min   0.358
_shelx_estimated_absorpt_t_max   0.519
_shelxl_version_number           2.013