Bis{benzyl 3-[(1<i>H</i>-indol-3-yl)methylidene]dithiocarbazato-κ^2^<i>N</i>^3^,<i>S</i>}palladium(II) <i>N</i>,<i>N</i>-dimethylformamide disolvate
Khaledi, Hamid; Mohd Ali, Hapipah; Acta Crystallographica Section E 67 (2011) m84–; doi:10.1107/S1600536810051780

data_2228851
_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)
 <i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_journal_coeditor_code           PV2368
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m84
_journal_paper_doi               10.1107/S1600536810051780
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd (C17 H14 N3 S2)2], 2C3 H7 N O'
_chemical_formula_moiety         'C34 H28 N6 Pd S4, 2(C3 H7 N O)'
_chemical_formula_sum            'C40 H42 N8 O2 Pd S4'
_chemical_formula_weight         901.46
_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)
<i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.577(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.509(4)
_cell_length_b                   20.320(7)
_cell_length_c                   10.925(4)
_cell_measurement_reflns_used    3977
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      2.33
_cell_volume                     2067.9(13)
_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 and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11353
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_correction_T_min  0.8184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0332P)^2^+0.5126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                3411
_reflns_number_total             4486
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2368.cif
_cod_data_source_block           I
_cod_original_cell_volume        2067.8(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228851
_cod_database_fobs_code          2228851