Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-propyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>']bis(4-{[(pyridin-4-ylmethylidene)hydrazinylidene]methyl}pyridine-κ<i>N</i>^1^)cadmium
Broker, Grant A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) m320–m321; doi:10.1107/S1600536811004508

data_2229396
_publ_section_title
;
 Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-propyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>']bis(4-{[(pyridin-4-ylmethylidene)hydrazinylidene]methyl}pyridine-\k<i>N</i>^1^)cadmium
;
_journal_coeditor_code           HB5795
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m320
_journal_page_last               m321
_journal_paper_doi               10.1107/S1600536811004508
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C6 H12 N O S2)2 (C12 H10 N4)2]'
_chemical_formula_moiety         'C36 H44 Cd N10 O2 S4'
_chemical_formula_sum            'C36 H44 Cd N10 O2 S4'
_chemical_formula_weight         889.45
_chemical_name_systematic
;
Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-propyldithiocarbamato-
\k^2^<i>S</i>,<i>S</i>']bis(4-{[(pyridin-4-
ylmethylidene)hydrazinylidene]methyl}pyridine-\k<i>N</i>^1^)cadmium
;
_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                79.59(3)
_cell_angle_beta                 88.06(3)
_cell_angle_gamma                78.23(2)
_cell_formula_units_Z            1
_cell_length_a                   8.532(3)
_cell_length_b                   10.951(4)
_cell_length_c                   11.184(5)
_cell_measurement_reflns_used    3485
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.4
_cell_volume                     1006.2(7)
_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
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'PATTY in DIRDIF (Beurskens <i>et al.</i>, 1992)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10677
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4150
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max_lt       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^)+(0.0288P)^2^+0.6008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.062
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                4009
_reflns_number_total             4150
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5795.cif
_cod_data_source_block           I
_cod_database_code               2229396
_cod_database_fobs_code          2229396