Metal‒nucleobase interaction: bis[4-aminopyrimidin-2(1<i>H</i>)-one-κ<i>N</i>^3^]dibromidozinc(II)
Karthikeyan, Ammasai; Ebenezer, Samuel; Muthiah, Packianathan Thomas; Acta Crystallographica Section E 66 (2010) m1693–; doi:10.1107/S1600536810049305

data_2228393
_publ_section_title
;
 Metal--nucleobase interaction:
 bis[4-aminopyrimidin-2(1<i>H</i>)-one-\k<i>N</i>^3^]dibromidozinc(II)
;
_journal_coeditor_code           HG2756
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1693
_journal_paper_doi               10.1107/S1600536810049305
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn Br2 (C4 H5 N3 O)2]'
_chemical_formula_moiety         'C8 H10 Br2 N6 O2 Zn'
_chemical_formula_sum            'C8 H10 Br2 N6 O2 Zn'
_chemical_formula_weight         447.41
_chemical_name_common
;
dibromobis(cytosine)zinc(II)'
;
_chemical_name_systematic
;
bis[4-aminopyrimidin-2(1<i>H</i>)-one-\k<i>N</i>^3^]dibromidozinc(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.746(2)
_cell_angle_beta                 75.199(2)
_cell_angle_gamma                87.448(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1337(2)
_cell_length_b                   7.8375(2)
_cell_length_c                   12.4275(3)
_cell_measurement_reflns_used    2973
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      1.7
_cell_volume                     670.36(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13254
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    7.799
_exptl_absorpt_correction_T_max  0.305
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                2204
_reflns_number_total             2973
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2756.cif
_cod_data_source_block           I
_cod_database_code               2228393
_cod_database_fobs_code          2228393