Bis(creatininium) tetrachloridocadmate(II)
Boufas, Sihem; Mouas, Toma-Nardjes; Bénard-Rocherullé, Patricia; Acta Crystallographica Section E 65 (2009) m930–m931; doi:10.1107/S1600536809026944

data_2222575
_publ_section_title
;
 Bis(creatininium) tetrachloridocadmate(II)
;
_journal_coeditor_code           BT2978
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m930
_journal_page_last               m931
_journal_paper_doi               10.1107/S1600536809026944
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C4 H8 N3 O)2 [Cd Cl4]'
_chemical_formula_moiety         '2(C4 H8 N3 O1 +), Cd Cl4 2-'
_chemical_formula_sum            'C8 H16 Cd Cl4 N6 O2'
_chemical_formula_weight         482.48
_chemical_name_systematic        ?
_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                79.476(2)
_cell_angle_beta                 85.438(5)
_cell_angle_gamma                83.214(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5203(4)
_cell_length_b                   7.6761(3)
_cell_length_c                   15.0757(7)
_cell_measurement_reflns_used    8132
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.71
_cell_volume                     848.14(7)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and  Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10950
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_T_max  0.8306
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.544
_refine_ls_extinction_coef       0.08(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0154P)^2^+0.4426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                3711
_reflns_number_total             3843
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2978.cif
_cod_data_source_block           I
_cod_database_code               2222575
_cod_database_fobs_code          2222575