<i>trans</i>-Bis(dimethyl sulfoxide-κ<i>O</i>)bis(thiosemicarbazide-κ^2^<i>N</i>^1^,<i>S</i>)cadmium dipicrate dihydrate
Shanthakumari, R.; Hema, R.; Ramamurthy, K.; Stoeckli-Evans, Helen; Acta Crystallographica Section E 67 (2011) m127–; doi:10.1107/S1600536810053602

data_2228751
_publ_section_title
;
 <i>trans</i>-Bis(dimethyl
 sulfoxide-\k<i>O</i>)bis(thiosemicarbazide-\k^2^<i>N</i>^1^,<i>S</i>)cadmium
 dipicrate dihydrate
;
_journal_coeditor_code           HG2776
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m127
_journal_paper_doi               10.1107/S1600536810053602
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cd (C H5 N3 S)2 (C2 H6 O S)2] (C6 H2 N3 O7)2, 2H2 O'
_chemical_formula_moiety
'C6 H22 Cd N6 O2 S4 2+, 2(C6 H2 N3 O7 2-), 2(H2 O)'
_chemical_formula_sum            'C18 H30 Cd N12 O18 S4'
_chemical_formula_weight         943.18
_chemical_name_common
;
<i>trans</i>-Bis(dimethyl
sulfoxide-\k<i>O</i>)bis(thiosemicarbazide-\k^2^<i>N</i>^1^,<i>S</i>)cadmium(II)
dipicrate dihydrate
;
_chemical_name_systematic
;
<i>trans</i>-Bis(dimethyl
sulfoxide-\k<i>O</i>)bis(thiosemicarbazide-\k^2^<i>N</i>^1^,<i>S</i>)cadmium
bis(2,4,6-trinitrophenolate) dihydrate
;
_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                98.745(5)
_cell_angle_beta                 98.288(4)
_cell_angle_gamma                95.032(5)
_cell_formula_units_Z            1
_cell_length_a                   5.3496(3)
_cell_length_b                   11.0788(6)
_cell_length_c                   15.0049(8)
_cell_measurement_reflns_used    15389
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      1.39
_cell_volume                     864.30(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2009)'
_computing_molecular_graphics    'PLATON  (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\f + \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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10206
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '[<i>MULscanABS</i> in PLATON (Spek, 2009)]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.606
_refine_ls_extinction_coef       0.0043(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0346P)^2^+0.3178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                3058
_reflns_number_total             3273
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2776.cif
_cod_data_source_block           I
_cod_database_code               2228751
_cod_database_fobs_code          2228751