(μ-2-Pyridinealdazine-κ^4^<i>N</i>,<i>N</i>':<i>N</i>'',<i>N</i>''')bis[bis(<i>N</i>,<i>N</i>-di-<i>n</i>-propyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')cadmium(II)]
Poplaukhin, Pavel; Tiekink, Edward R. T.; Acta Crystallographica Section E 64 (2008) m1176–; doi:10.1107/S1600536808025889

data_2219407
_publ_section_title
(\m-2-Pyridinealdazine-\k^4^<i>N</i>,<i>N</i>':<i>N</i>'',<i>N</i>''')bis[bis(<i>N</i>,<i>N</i>-di-<i>n</i>-propyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')cadmium(II)]
_journal_coeditor_code           NG2485
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1176
_journal_paper_doi               10.1107/S1600536808025889
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd2 (C7 H14 N S2)4 (C12 H10 N4)]'
_chemical_formula_moiety         'C40 H66 Cd2 N8 S8'
_chemical_formula_sum            'C40 H66 Cd2 N8 S8'
_chemical_formula_weight         1140.39
_chemical_name_systematic
;
(\m-2-Pyridinealdazine-
\k^4^<i>N</i>,<i>N</i>':<i>N</i>'',<i>N</i>''')bis[bis(N,N-di-n-
propyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')cadmium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 92.216(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0768(16)
_cell_length_b                   11.137(2)
_cell_length_c                   25.389(5)
_cell_measurement_reflns_used    16020
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.5
_cell_measurement_theta_min      1.8
_cell_volume                     2564.6(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku AFC12\k/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20914
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.031
_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^)+(0.0362P)^2^+2.6654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.075
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                5539
_reflns_number_total             5861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2485.cif
_cod_data_source_block           I
_cod_original_cell_volume        2564.7(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219407
_cod_database_fobs_code          2219407