<i>cis</i>-Dichlorido(3,6,9-trithiabicyclo[9.3.1]pentadecane-κ^2^<i>S</i>^3^,<i>S</i>^6^)palladium(II) acetonitrile 0.8-solvate
Dawe, Louise Nicole; Penney, Lisa; Black, Daniel A.; Miller, David O.; Lucas, C. Robert; Acta Crystallographica Section C 69 (2013) 727–729; doi:10.1107/S0108270113015060

data_2019035
_publ_section_title
;
 <i>cis</i>-Dichlorido(3,6,9-trithiabicyclo[9.3.1]pentadecane-\k^2^<i>S</i>^3^,<i>S</i>^6^)palladium(II)
 acetonitrile 0.8-solvate
;
_journal_coeditor_code           FN3138
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              727
_journal_page_last               729
_journal_paper_doi               10.1107/S0108270113015060
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pd Cl2 (C12 H22 S3)], 0.8C2 H3 N'
_chemical_formula_moiety         'C12 H22 Cl2 Pd S3, 0.8(C2 H3 N)'
_chemical_formula_sum            'C13.6 H24.4 Cl2 N0.8 Pd S3'
_chemical_formula_weight         472.62
_chemical_name_systematic
'<i>cis</i>-Dichlorido(3,6,9-trithiabicyclo[9.3.1]pentadecane-\k^2^<i>S</i>^3^,<i>S</i>^6^)palladium(II) acetonitrile 0.8-solvate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.906(4)
_cell_length_b                   18.144(2)
_cell_length_c                   8.328(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      13.08
_cell_measurement_theta_min      10.10
_cell_volume                     3763.4(12)
_computing_cell_refinement
'MSC/AFC Diffractometer Control Software (Rigaku, 1998)'
_computing_data_collection
'MSC/AFC Diffractometer Control Software (Rigaku, 1998)'
_computing_data_reduction
'MSC/AFC Diffractometer Control Software (Rigaku, 1998)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008) and ORTEP-3 (Farrugia,
2012)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4892
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.778
_diffrn_standards_decay_%        -5.758
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1917
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.575
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3850
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0435P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                2488
_reflns_number_total             3850
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3138.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C13.60 H24.40 Cl2 N0.80 Pd S3'
_cod_database_code               2019035
_cod_database_fobs_code          2019035
_shelx_estimated_absorpt_t_min   0.646
_shelx_estimated_absorpt_t_max   0.857
_shelxl_version_number           20.13