{2-[1-(2-Methoxy-6-oxidophenyl-κ<i>O</i>^6^)ethylidene]-<i>N</i>-methylhydrazinecarbothioamidato-κ^2^<i>N</i>^2^,<i>S</i>}(triphenylphosphane-κ<i>P</i>)palladium(II) ethanol monosolvate
Anderson, Brian J.; O'Rourke, Kelly A.; Keeler, Alexander M.; Jasinski, Jerry P.; Acta Crystallographica Section E 69 (2013) m528–m529; doi:10.1107/S1600536813023040

data_2238603
_publ_section_title
;
 {2-[1-(2-Methoxy-6-oxidophenyl-\k<i>O</i>^6^)ethylidene]-<i>N</i>-methylhydrazinecarbothioamidato-\k^2^<i>N</i>^2^,<i>S</i>}(triphenylphosphane-\k<i>P</i>)palladium(II)
 ethanol monosolvate
;
_journal_coeditor_code           BV2224
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m528
_journal_page_last               m529
_journal_paper_doi               10.1107/S1600536813023040
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pd (C11 H13 N3 O2 S) (C18 H15 P)], C2 H6 O'
_chemical_formula_moiety         'C29 H28 N3 O2 P Pd S, C2 H6 O'
_chemical_formula_sum            'C31 H34 N3 O3 P Pd S'
_chemical_formula_weight         666.04
_chemical_name_systematic
'{2-[1-(2-Methoxy-6-oxidophenyl-\k<i>O</i>^6^)ethylidene]-<i>N</i>-methylhydrazinecarbothioamidato-\k^2^<i>N</i>^2^,<i>S</i>}(triphenylphosphane-\k<i>P</i>)palladium(II) ethanol monosolvate'
_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
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                105.764(4)
_cell_angle_beta                 100.835(5)
_cell_angle_gamma                94.965(5)
_cell_formula_units_Z            2
_cell_length_a                   8.0294(6)
_cell_length_b                   12.0187(6)
_cell_length_c                   16.2151(8)
_cell_measurement_reflns_used    6938
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.7776
_cell_measurement_theta_min      2.9320
_cell_volume                     1463.34(16)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'XP in SHELXTL(Sheldrick, 2008)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.852
_diffrn_reflns_theta_min         2.938
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(CrysAlis PRO and CrysAlis RED; Agilent, 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       irregular
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.094
_refine_diff_density_min         -1.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         9710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0590P)^2^+0.4504P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                8289
_reflns_number_total             9710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2224.cif
_cod_data_source_block           I
_cod_original_cell_volume        1463.33(15)
_cod_database_code               2238603
_shelxl_version_number           .000002012