<i>cis</i>-Dichlorido(6,11-dihydrodibenzo[<i>b</i>,<i>f</i>][1,4]dithiocine-κ^2^<i>S</i>,<i>S</i>')palladium(II)
Bernès, Sylvain; Tiburcio, Jorge; Torrens, Hugo; IUCrData 1 (2016) x160852–; doi:10.1107/S241431461600852X

data_1543419
_publ_section_title
;
 <i>cis</i>-Dichlorido(6,11-dihydrodibenzo[<i>b</i>,<i>f</i>][1,4]dithiocine-\k^2^<i>S</i>,<i>S</i>')palladium(II)
;
_journal_coeditor_code           SJ4043
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160852
_journal_paper_doi               10.1107/S241431461600852X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Pd Cl2 (C14 H12 S2)]'
_chemical_formula_moiety         'C14 H12 Cl2 Pd S2'
_chemical_formula_sum            'C14 H12 Cl2 Pd S2'
_chemical_formula_weight         421.66
_chemical_name_systematic
<i>cis</i>-Dichlorido(6,11-dihydrodibenzo[<i>b</i>,<i>f</i>][1,4]dithiocine-\k^2^<i>S</i>,<i>S</i>')palladium(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_cell_angle_alpha                82.454(6)
_cell_angle_beta                 77.443(6)
_cell_angle_gamma                82.281(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1594(6)
_cell_length_b                   9.2419(6)
_cell_length_c                   10.4393(7)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    297.0(10)
_cell_measurement_theta_max      13.00
_cell_measurement_theta_min      4.18
_cell_volume                     757.16(9)
_computing_cell_refinement
;
XSCANS (Bruker, 1997)
;
_computing_data_collection
;
XSCANS (Bruker, 1997)
;
_computing_data_reduction
;
XSCANS (Bruker, 1997)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.010
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  0.337
_exptl_absorpt_correction_T_min  0.304
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(XSCANS; Bruker, 1997)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.528
_refine_ls_extinction_coef       0.0065(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     173
_refine_ls_number_reflns         4021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0264P)^2^+0.1995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                3154
_reflns_number_total             4021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4043sup1.cif
_cod_data_source_block           I
_cod_database_code               1543419
_shelx_hkl_checksum              62084
_shelx_res_checksum              3465
_cod_database_fobs_code 1543419