(R/S)A2- or (R,S/S,R)p,p'-[Pd(κ2-P,P-{P(OC6H3But2-2,4)2N(Me)C(O)N(Me)PPh2}Cl2]: Chirality Created by Ring Tilting
Olaf Kühl; Steffen Blaurock; Inorganic Chemistry 43 (2004) 6543–6545; doi:10.1021/ic049222e

data_4311752
_publ_section_title
;
 (R/S)A2- or
 (R,S/S,R)p,p'-[Pd(\k2-P,P-{P(OC6H3But2-2,4)2N(Me)C(O)N(Me)PPh2}Cl2]:
 Chirality Created by Ring Tilting
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6543
_journal_page_last               6545
_journal_paper_doi               10.1021/ic049222e
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C47 H66 Cl2 N2 O4 P2 Pd'
_chemical_formula_weight         962.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.548(3)
_cell_angle_beta                 99.170(3)
_cell_angle_gamma                91.801(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0035(16)
_cell_length_b                   12.3234(18)
_cell_length_c                   19.092(3)
_cell_measurement_reflns_used    134
_cell_measurement_temperature    215(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      1.12
_cell_volume                     2466.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL PLUS'
_computing_publication_material  'Bruker SHELXTL PLUS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      215(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       omega-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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20347
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.8910
_exptl_absorpt_correction_T_min  0.8427
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         14310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.262
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+1.9175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                10773
_reflns_number_total             14310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049222esi20040615_080515.cif
_cod_data_source_block           c1425
_cod_original_formula_sum        'C43 H58 Cl2 N2 O3 P2 Pd * C4 H8 O'
_cod_database_code               4311752