Bis[2-amino-6-methylpyrimidin-4(1<i>H</i>)-one-κ^2^<i>N</i>^3^,<i>O</i>]dichloridocadmium(II)
Kaabi, Kamel; El Glaoui, Meher; Pereira Silva, P. S; Ramos Silva, M.; Ben Nasr, Cherif; Acta Crystallographica Section E 66 (2010) m1225–; doi:10.1107/S1600536810035051

data_2228189
_publ_section_title
;
 Bis[2-amino-6-methylpyrimidin-4(1<i>H</i>)-one-\k^2^<i>N</i>^3^,<i>O</i>]dichloridocadmium(II)
;
_journal_coeditor_code           ZS2058
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1225
_journal_paper_doi               10.1107/S1600536810035051
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd Cl2 (C5 H7 N3 O)2]'
_chemical_formula_moiety         'C10 H14 Cd Cl2 N6 O2'
_chemical_formula_sum            'C10 H14 Cd Cl2 N6 O2'
_chemical_formula_weight         433.57
_chemical_name_systematic
;
Bis[2-amino-6-methylpyrimidin-4(1<i>H</i>)-one-
\k^2^<i>N</i>^3^,<i>O</i>]dichloridocadmium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.1333(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.4204(5)
_cell_length_b                   7.5467(2)
_cell_length_c                   25.4422(6)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2884
_cell_measurement_theta_min      2.9610
_cell_volume                     3213.07(15)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            41891
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat prism'
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.735
_refine_diff_density_min         -1.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+0.0986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                3924
_reflns_number_total             4494
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2058.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228189
_cod_database_fobs_code          2228189