Rational Design of a Chiral Palladium(0) Olefin Complex of Unprecedented Stability
Grundl, Marc A.; Kennedy-Smith, Joshua J.; Trauner, Dirk; Organometallics 24 (2005) 2831–; doi:10.1021/om050277d

data_4075904
_publ_section_title
;
 Rational Design of a Chiral Palladium(0) Olefin Complex of Unprecedented
 Stability
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2831
_journal_paper_doi               10.1021/om050277d
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C24 H28 O4 Pd'
_chemical_formula_sum            'C24 H28 O4 Pd'
_chemical_formula_weight         486.88
_chemical_melting_point          438(5)
_chemical_name_systematic
Bis-[(4aR,8aR)-4a,8a-Dimethyl-1,4a,5,8a-tetrahydro-naphthalene-2,6-dione]-palladium(0)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Thu Dec  9 15:48:36 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 104.39(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.783(2)
_cell_length_b                   7.306(1)
_cell_length_c                   13.147(2)
_cell_measurement_reflns_used    2365
_cell_measurement_temperature    178.2
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      3.0
_cell_volume                     1003.2(3)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.054'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 1.4113
_diffrn_measured_fraction_theta_max 1.4113
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4471
_diffrn_reflns_theta_full        24.68
_diffrn_reflns_theta_max         24.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabuolar
_exptl_crystal_F_000             500.00
_exptl_crystal_recrystallization_method 'From reaction mixture'
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.65
_refine_diff_density_min         -1.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.740
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2321
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0521
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                2321
_reflns_number_total             2625
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            om050277dsi20050411_101425.cif
_cod_data_source_block           Marc_Grundl_Pd_pseudo-cod
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '433-443' was changed to '438(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1003.3(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4075904