Supramolecular architectures in metal(II) (Cd/Zn) halide/nitrate complexes of cytosine/5-fluorocytosine
Karthikeyan, Ammasai; Zeller, Matthias; Thomas Muthiah, Packianathan; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618007672

data_2021152
_publ_section_title
;
 Supramolecular architectures in metal(II) (Cd/Zn) halide/nitrate
 complexes of cytosine/5-fluorocytosine
;
_journal_coeditor_code           QS3072
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618007672
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Zn Br2 (C4 H5 F N3 O) (H2 O)], C4 H5 F N3 O'
_chemical_formula_moiety         'C4 H6 Br2 F N3 O2 Zn, C4 H4 F N3 O'
_chemical_formula_sum            'C8 H10 Br2 F2 N6 O3 Zn'
_chemical_formula_weight         501.41
_chemical_name_common
;
(6-Amino-5-fluorocytosine)aquadibromidozinc(II)--4-amino-5-fluorocytosine (1/1)
;
_chemical_name_systematic
'(6-Amino-5-fluoro-1,2-dihydropyrimidin-2-one-\k<i>N</i>^3^)aquadibromidozinc(II)--4-amino-5-fluorocytosine (1/1)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                89.6438(13)
_cell_angle_beta                 68.0189(12)
_cell_angle_gamma                67.7878(12)
_cell_formula_units_Z            2
_cell_length_a                   8.0586(4)
_cell_length_b                   10.1383(4)
_cell_length_c                   10.1842(4)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.4020
_cell_measurement_theta_min      4.7417
_cell_volume                     705.39(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> (Farrugia, 2012),
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015) and
shelXle (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Prospector CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18184
_diffrn_reflns_theta_full        67.130
_diffrn_reflns_theta_max         67.130
_diffrn_reflns_theta_min         4.742
_exptl_absorpt_coefficient_mu    9.516
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.5422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(APEX2; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2450
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0096P)^2^+1.6570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                2443
_reflns_number_total             2450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3072sup1.cif
_cod_data_source_block           III
_cod_database_code               2021152
_shelx_estimated_absorpt_t_min   0.279
_shelx_estimated_absorpt_t_max   0.371
_shelx_hkl_checksum              98857
_shelx_res_checksum              31986
_cod_database_fobs_code 2021152