Allyl, olefin, aryl and alkyl organometallic palladium complexes of 1,2-bis[(2R,5R)-2,5-dimethylphospholanyl]benzene
Drago, Daniela; Pregosin, Paul S.; Journal of the Chemical Society, Dalton Transactions  (2000) 3191–; doi:10.1039/b004148n

data_7009867
_publ_contact_author
;
 Drago Daniela
 Laboratory of Inorganic Chemistry,
 Universit\"atstr. 6
 CH-8092 Z\"urich,
 Switzerland
;
_publ_section_title
;
 Allyl, olefin, aryl and alkyl organometallic palladium complexes of
 1,2-bis[(2R,5R)-2,5-dimethylphospholanyl]benzene
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3191
_journal_paper_doi               10.1039/b004148n
_journal_year                    2000
_chemical_formula_sum            'C25 H31 F5 P2 Pd'
_chemical_formula_weight         594.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6352(16)
_cell_length_b                   14.242(2)
_cell_length_c                   17.120(3)
_cell_measurement_reflns_used    6112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.78
_cell_measurement_theta_min      3
_cell_volume                     2593.1(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART PLATFORM, CCD Detector'
_diffrn_measurement_method       '\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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19409
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.884148
_exptl_absorpt_correction_T_min  0.614694
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
'Program Sadabs, G. Sheldrick, 1997, G\"ottingen'
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+4.2033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                4036
_reflns_number_total             5321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004148n.txt
_cod_data_source_block           complex4a
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7009867