Bis[1,3-dimethyl-3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one-κ<i>O</i>]diiodocadmium(II)
Lundberg, Daniel; Eriksson, Lars; Acta Crystallographica Section E 62 (2006) m400–m401; doi:10.1107/S1600536806003084

data_2208069
_publ_section_title
Bis[1,3-dimethyl-3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one-\k<i>O</i>]diiodocadmium(II)
_journal_coeditor_code           HB2003
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m400
_journal_page_last               m401
_journal_paper_doi               10.1107/S1600536806003084
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd I2 (C6 H12 N2 O1)2]'
_chemical_formula_moiety         'C12 H24 Cd I2 N4 O2'
_chemical_formula_sum            'C12 H24 Cd I2 N4 O2'
_chemical_formula_weight         622.56
_chemical_name_systematic
;
bis[1,3-dimethyl-3,4,5,6-tetrahydropyrimidin-2(1H)-one]diiodocadmium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'Manual editing of cif produced by SHELXL-97 '
_cell_angle_alpha                90.00
_cell_angle_beta                 90.522(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4849(3)
_cell_length_b                   15.89090(10)
_cell_length_c                   8.4871(2)
_cell_measurement_reflns_used    1623
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      4.2
_cell_volume                     1953.46(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Xcalibur-3 \k diffractometer with Sapphire-III CCD'
_diffrn_measurement_method       '\w scans at different \f'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28468
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.22
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.287
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.591
_refine_diff_density_min         -1.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         5680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0212P)^2^+15.0583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                4982
_reflns_number_total             5680
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2003.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208069