Bis{benzyl 3-[(1<i>H</i>-indol-3-yl)methylidene]dithiocarbazato-κ^2^<i>N</i>^3^,<i>S</i>}palladium(II) pyridine disolvate
Khaledi, Hamid; Mohd Ali, Hapipah; Acta Crystallographica Section E 67 (2011) m230–; doi:10.1107/S1600536811001991

data_2229196
_publ_section_title
;
 Bis{benzyl
 3-[(1<i>H</i>-indol-3-yl)methylidene]dithiocarbazato-\k^2^<i>N</i>^3^,<i>S</i>}palladium(II)
 pyridine disolvate
;
_journal_coeditor_code           PV2380
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m230
_journal_paper_doi               10.1107/S1600536811001991
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd (C17 H14 N3 S2)2], 2C5 H5 N'
_chemical_formula_moiety         'C34 H28 N6 Pd S4, 2(C5 H5 N)'
_chemical_formula_sum            'C44 H38 N8 Pd S4'
_chemical_formula_weight         913.46
_chemical_name_systematic
;
Bis{benzyl 3-[(1<i>H</i>-indol-3-yl)methylidene]dithiocarbazato-
\k^2^<i>N</i>^3^,<i>S</i>}palladium(II) pyridine disolvate
;
_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                62.534(2)
_cell_angle_beta                 78.494(2)
_cell_angle_gamma                78.985(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9688(2)
_cell_length_b                   10.5041(2)
_cell_length_c                   10.9491(2)
_cell_measurement_reflns_used    2496
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.20
_cell_volume                     990.35(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8128
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.9311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.728
_refine_diff_density_min         -1.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3879
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0263P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                3045
_reflns_number_total             3879
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2380.cif
_cod_data_source_block           I
_cod_original_cell_volume        990.35(3)
_cod_database_code               2229196
_cod_database_fobs_code          2229196