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_2021151
_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          '[Cd (N O3)2 (C4 H5 N3 O1)2]'
_chemical_formula_moiety         'C8 H10 Cd N8 O8'
_chemical_formula_sum            'C8 H10 Cd N8 O8'
_chemical_formula_weight         458.64
_chemical_name_common
;
Bis(cytosine)bis(nitrato)cadmium(II),
;
_chemical_name_systematic
Bis(4-amino-1,2-dihydropyrimidin-2-one-\k<i>N</i>^3^)bis(nitrato-\k^2^<i>O</i>,<i>O</i>')cadmium(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 104.2590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9213(5)
_cell_length_b                   8.5142(3)
_cell_length_c                   13.6486(6)
_cell_measurement_reflns_used    7918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5400
_cell_measurement_theta_min      2.8451
_cell_volume                     1455.29(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.545
_diffrn_reflns_theta_min         2.845
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(APEX2; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       rod
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0153P)^2^+1.5457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                3778
_reflns_number_total             4420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3072sup1.cif
_cod_data_source_block           II
_cod_database_code               2021151
_cod_database_fobs_code          2021151
_shelx_estimated_absorpt_t_min   0.677
_shelx_estimated_absorpt_t_max   0.859
_shelx_hkl_checksum              11699
_shelx_res_checksum              90879