Bromido({2-[2-(diphenylphosphanyl)benzylidene]hydrazin-1-ylidene}(4-methoxyanilino)methanethiolato)palladium(II) acetone monosolvate
Mokthar, Khalisah Asilah; Shamsuddin, Mustaffa; Rosli, Mohd Mustaqim; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) m991–m992; doi:10.1107/S1600536812028760

data_2235489
_publ_section_title
;
 Bromido({2-[2-(diphenylphosphanyl)benzylidene]hydrazin-1-ylidene}(4-methoxyanilino)methanethiolato)palladium(II)
 acetone monosolvate
;
_journal_coeditor_code           HB6867
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m991
_journal_page_last               m992
_journal_paper_doi               10.1107/S1600536812028760
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd Br (C27 H23 N3 O P S)], C3 H6 O'
_chemical_formula_moiety         'C27 H23 Br N3 O P Pd S, C3 H6 O'
_chemical_formula_sum            'C30 H29 Br N3 O2 P Pd S'
_chemical_formula_weight         712.90
_chemical_name_systematic
;
Bromido({2-[2-(diphenylphosphanyl)benzylidene]hydrazin-1-ylidene}(4-
methoxyanilino)methanethiolato)palladium(II) acetone monosolvate
;
_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                 104.0920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.75940(10)
_cell_length_b                   13.7946(2)
_cell_length_c                   21.8681(3)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.69
_cell_measurement_theta_min      2.61
_cell_volume                     2855.44(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39886
_diffrn_reflns_theta_full        32.74
_diffrn_reflns_theta_max         32.74
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.212
_exptl_absorpt_correction_T_max  0.5814
_exptl_absorpt_correction_T_min  0.5193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.508
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         10415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+1.9887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                8861
_reflns_number_total             10415
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6867.cif
_cod_data_source_block           I
_cod_original_cell_volume        2855.44(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235489
_cod_database_fobs_code          2235489