Experimental and Computational Study of the Bonding Properties of Mixed Bis-Ylides of Phosphorus and Sulfur
Elena Serrano; Rafael Navarro; Tatiana Soler; Jorge J. Carbó; Agustí Lledós; Esteban P. Urriolabeitia; Inorganic Chemistry 48 (2009) 6823–6834; doi:10.1021/ic900765x

data_4302751
_publ_section_title
;
Experimental and Computational Study of the Bonding Properties of Mixed
Bis-Ylides of Phosphorus and Sulfur
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6823
_journal_page_last               6834
_journal_paper_doi               10.1021/ic900765x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H35 Cl O P2 Pd S'
_chemical_formula_sum            'C40 H35 Cl O P2 Pd S'
_chemical_formula_weight         767.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.019(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2912(6)
_cell_length_b                   15.8476(7)
_cell_length_c                   15.5631(7)
_cell_measurement_reflns_used    14287
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      33.0285
_cell_measurement_theta_min      2.8762
_cell_volume                     3524.2(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_9 beta (release 18.06.2004 CrysAlis171 .NET)
(compiled Jun 18 2004,12:34:04)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.pre23_9 beta (release 18.06.2004 CrysAlis171 .NET)
(compiled Jun 18 2004,12:34:04)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_9 beta (release 18.06.2004 CrysAlis171 .NET)
(compiled Jun 18 2004,12:34:04)
;
_computing_molecular_graphics    'SHELXTL Rel. 5.05/V (Siemens, 1996)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 8.3370
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35888
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker/Siemens SADABS V2.03'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         10281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0378P)^2^+7.4498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                7934
_reflns_number_total             10281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic900765x_si_001.cif
_cod_data_source_block
;
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4302751