Chiral Palladium(II)−Bis(trichlorosilyl) Complexes. Synthesis, Structure, and Combined QM/MM Computational Studies
Woo, Tom K.; Pioda, Giorgio; Rothlisberger, Ursula; Togni, Antonio; Organometallics 19 (2000) 2144–; doi:10.1021/om000130g

data_4077494
_publ_section_title
;
 Chiral Palladium(II)&#x2212;Bis(trichlorosilyl) Complexes. Synthesis,
 Structure, and Combined QM/MM Computational Studies
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2144
_journal_paper_doi               10.1021/om000130g
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C36 H34 Cl7 Fe N2 P Pd'
_chemical_formula_weight         936.02
_chemical_name_common
'Dichloro{1-{(R)-1-[(S)-2-(diphenylphosphino-(kP)ferrocenyl]ethyl}-3-phenyl-5-methyl-1H-pyrazole-(kN}palladium (2)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.8370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7555(15)
_cell_length_b                   20.737(3)
_cell_length_c                   10.400(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2002.8(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17037
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       cube
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.122
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7272
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_obs          0.0642
_refine_ls_shift/esd_max         1.242
_refine_ls_shift/esd_mean        0.048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1936
_refine_ls_wR_factor_obs         0.1791
_reflns_number_observed          5637
_reflns_number_total             7272
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om000130g.cif
_cod_data_source_block           gpi16_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2002.8(5)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4077494