An unprecedented binuclear cadmium dithiocarbamate adduct: bis[μ~2~-<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropylcarbamodithioato-κ^3^<i>S</i>:<i>S</i>,<i>S</i>']bis{[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropylcarbamodithioato-κ^2^<i>S</i>,<i>S</i>'](3-{(1<i>E</i>)-[(<i>E</i>)-2-(pyridin-3-ylmethylidene)hydrazin-1-ylidene]methyl}pyridine-κ<i>N</i>)cadmium]} dihydrate
Arman, Hadi D.; Poplaukhin, Pavel; Tiekink, Edward R. T.; Acta Crystallographica Section E 72 (2016) 1234–1238; doi:10.1107/S2056989016012214

data_2241804
_publ_section_title
;
 An unprecedented binuclear cadmium dithiocarbamate adduct:
 bis[\m~2~-<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropylcarbamodithioato-\k^3^<i>S</i>:<i>S</i>,<i>S</i>']bis{[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropylcarbamodithioato-\k^2^<i>S</i>,<i>S</i>'](3-{(1<i>E</i>)-[(<i>E</i>)-2-(pyridin-3-ylmethylidene)hydrazin-1-ylidene]methyl}pyridine-\k<i>N</i>)cadmium]}
 dihydrate
;
_journal_coeditor_code           WM5312
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1234
_journal_page_last               1238
_journal_paper_doi               10.1107/S2056989016012214
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cd (C6 H12 N O S2)2 (C12 H10 N4)2]2 , 2H2 O'
_chemical_formula_moiety         'C48 H68 Cd2 N12 O4 S8, 2(H2 O)'
_chemical_formula_sum            'C48 H72 Cd2 N12 O6 S8'
_chemical_formula_weight         1394.48
_chemical_name_systematic
'Bis[\m~2~-<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropylcarbamodithioato-\k^3^<i>S</i>:<i>S</i>,<i>S</i>']bis{[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropylcarbamodithioato-\k^2^<i>S</i>,<i>S</i>'](3-{(1<i>E</i>)-[(<i>E</i>)-2-(pyridin-3-ylmethylidene)hydrazin-1-ylidene]methyl}pyridine-\k<i>N</i>)cadmium]} dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.932(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.4700(18)
_cell_length_b                   12.2257(12)
_cell_length_c                   17.0862(19)
_cell_measurement_reflns_used    19902
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.8
_cell_measurement_theta_min      2.7
_cell_volume                     3119.8(6)
_computing_cell_refinement
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  AFC12K/SATURN724
_diffrn_measurement_method       \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  0.0287
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22846
_diffrn_reflns_theta_full        27.499
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.727
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+2.9797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                6807
_reflns_number_total             7133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5312sup1.cif
_cod_data_source_block           I
_cod_database_code               2241804
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.924
_shelx_hkl_checksum              45914
_shelx_res_checksum              10640
_cod_database_fobs_code 2241804