Bis(2-amino-6-methylpyrimidin-1-ium-4-olate-κ^2^<i>N</i>^3^,<i>O</i>)bis(nitrato-κ^2^<i>O</i>,<i>O</i>')cadmium(II)
Kaabi, Kamel; El Glaoui, Meher; Pereira Silva, P. S.; Ramos Silva, M.; Ben Nasr, Cherif; Acta Crystallographica Section E 66 (2010) m617–; doi:10.1107/S1600536810015874

data_2226038
_publ_section_title
;
 Bis(2-amino-6-methylpyrimidin-1-ium-4-olate-\k^2^<i>N</i>^3^,<i>O</i>)bis(nitrato-\k^2^<i>O</i>,<i>O</i>')cadmium(II)
;
_journal_coeditor_code           BG2342
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m617
_journal_paper_doi               10.1107/S1600536810015874
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (N O3)2 (C5 H7 N3 O)2]'
_chemical_formula_moiety         'C10 H14 Cd N8 O8'
_chemical_formula_sum            'C10 H14 Cd N8 O8'
_chemical_formula_weight         486.69
_chemical_name_systematic
;
Bis(2-amino-6-methylpyrimidin-1-ium-4-olate-
\k^2^<i>N</i>^3^,<i>O</i>)bis(nitrato-\k^2^<i>O</i>,<i>O</i>')cadmium(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                70.198(9)
_cell_angle_beta                 81.954(8)
_cell_angle_gamma                69.840(8)
_cell_formula_units_Z            2
_cell_length_a                   7.7230(12)
_cell_length_b                   9.5247(16)
_cell_length_c                   13.113(2)
_cell_measurement_reflns_used    5520
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1102
_cell_measurement_theta_min      2.3980
_cell_volume                     851.6(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker 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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17615
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         1.65
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.320
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0212P)^2^+0.4728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                3603
_reflns_number_total             4031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2342.cif
_cod_data_source_block           I
_cod_original_cell_volume        851.7(2)
_cod_database_code               2226038
_cod_database_fobs_code          2226038