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_2021150
_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 I2 (C4 H5 N3 O1)2]'
_chemical_formula_moiety         'C8 H10 Cd I2 N6 O2'
_chemical_formula_sum            'C8 H10 Cd I2 N6 O2'
_chemical_formula_weight         588.42
_chemical_name_common
;
Bis(cytosine)diiodidocadmium(II)
;
_chemical_name_systematic
;
Bis(4-amino-1,2-dihydropyrimidin-2-one-\k<i>N</i>^3^)diiodidocadmium(II)
;
_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   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 74.2345(13)
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_cell_length_a                   7.2911(3)
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_cell_measurement_temperature    100(2)
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_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)
;
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_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.276
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_exptl_absorpt_coefficient_mu    5.807
_exptl_absorpt_correction_T_max  0.7466
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_exptl_absorpt_process_details
;
(APEX2; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.712
_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
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_refine_diff_density_min         -0.947
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0213
_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^)+(0.0077P)^2^+1.3973P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                4155
_reflns_number_total             4587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3072sup1.cif
_cod_data_source_block           I
_cod_database_code               2021150
_shelx_estimated_absorpt_t_min   0.222
_shelx_estimated_absorpt_t_max   0.623
_shelx_hkl_checksum              23657
_shelx_res_checksum              95979
_cod_database_fobs_code 2021150