(Acetato-κ<i>O</i>)(acetato-κ<i>O</i>,<i>O</i>')bis(1,3-diazinane-2-thione-κ<i>S</i>)cadmium(II)
Mahmood, Rashid; Ghulam Hussain, Saima; Fettouhi, Mohammed; Isab, Anvarhusein A.; Ahmad, Saeed; Acta Crystallographica Section E 68 (2012) m1352–m1353; doi:10.1107/S1600536812041852

data_2236502
_publ_section_title
;
 (Acetato-\k<i>O</i>)(acetato-\k<i>O</i>,<i>O</i>')bis(1,3-diazinane-2-thione-\k<i>S</i>)cadmium(II)
;
_journal_coeditor_code           NC2292
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1352
_journal_page_last               m1353
_journal_paper_doi               10.1107/S1600536812041852
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C2 H3 O2)2 (C4 H8 N2 S)2]'
_chemical_formula_moiety         'C12 H22 Cd N4 O4 S2'
_chemical_formula_sum            'C12 H22 Cd N4 O4 S2'
_chemical_formula_weight         462.86
_chemical_name_systematic
;
(Acetato-\k<i>O</i>)(acetato-\k<i>O</i>,<i>O</i>')bis(1,3-diazinane-2-thione-
\k<i>S</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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.452(4)
_cell_angle_beta                 100.683(4)
_cell_angle_gamma                111.610(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6930(17)
_cell_length_b                   10.175(2)
_cell_length_c                   12.203(2)
_cell_measurement_reflns_used    13173
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.74
_cell_volume                     962.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13173
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  0.8750
_exptl_absorpt_correction_T_min  0.7805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0408P)^2^+0.0579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                3705
_reflns_number_total             4775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2292.cif
_cod_data_source_block           I
_cod_original_cell_volume        962.6(3)
_cod_database_code               2236502
_cod_database_fobs_code          2236502