Metal‒nucleobase interaction: dibromobis(cytosine)cadmium(II)
Thomas Muthiah, Packianathan; Justin Robert, Jebamony; Baskar Raj, Savarimuthu; Bocelli, Gabriele; Rita Ollá; Acta Crystallographica Section E 57 (2001) m558–m560; doi:10.1107/S1600536801018360

data_2200726
_publ_section_title
;
 Metal--nucleobase interaction: dibromobis(cytosine)cadmium(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m558
_journal_page_last               m560
_journal_paper_doi               10.1107/S1600536801018360
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cd(C4 H5 N3 O)2 Br2]'
_chemical_formula_moiety         'C8 H10 Br2 Cd N6 O2'
_chemical_formula_structural     '(Cd  (C4 H5 N3 O)2 Br2)'
_chemical_formula_sum            'C8 H10 Br2 Cd N6 O2'
_chemical_formula_weight         494.43
_chemical_name_common            'Cytosine Cadmium Dibromide'
_chemical_name_systematic
;
Bis-(4-amino-2(1H)-pyridinone)dibromocadmium(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'
_cell_angle_alpha                105.87(4)
_cell_angle_beta                 92.67(3)
_cell_angle_gamma                87.93(3)
_cell_formula_units_Z            2
_cell_length_a                   7.874(2)
_cell_length_b                   12.624(3)
_cell_length_c                   7.117(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.0
_cell_volume                     679.5(4)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'PLATON (Spek, 1997)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71075
_diffrn_reflns_av_R_equivalents  .0
_diffrn_reflns_av_sigmaI/netI    .0507
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3301
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    7.49
_exptl_absorpt_correction_T_max  .2150
_exptl_absorpt_correction_T_min  .1079
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             468
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .19
_refine_diff_density_max         1.663
_refine_diff_density_min         -2.871
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .960
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          .061
_refine_ls_R_factor_gt           .061
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1171P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .158
_refine_ls_wR_factor_ref         .158
_reflns_number_gt                2427
_reflns_number_total             3301
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6087.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2200726
_cod_database_fobs_code          2200726