Palladium Complexes with a New Hemilabile Bis(oxazoline)phenylphosphonite Ligand. Characterization of an Unprecedented Chloro Palladium(II)−(η1-Allyl) Complex‖
Braunstein, Pierre; Naud, Frédéric; Dedieu, Alain; Rohmer, Marie-Madeleine; DeCian, André; Rettig, Steven J.; Organometallics 20 (2001) 2966–; doi:10.1021/om010165w

data_4077312
_publ_section_title
;
 Palladium Complexes with a New Hemilabile Bis(oxazoline)phenylphosphonite
 Ligand. Characterization of an Unprecedented Chloro
 Palladium(II)&#x2212;(\h1-Allyl) Complex&#x2016;
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2966
_journal_paper_doi               10.1021/om010165w
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'C25 H38 Cl N2 O4 P Pd'
_chemical_formula_sum            'C25 H38 Cl N2 O4 P Pd'
_chemical_formula_weight         603.42
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.359(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6689(5)
_cell_length_b                   10.0997(4)
_cell_length_c                   17.5458(3)
_cell_measurement_reflns_used    14307
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      1.4
_cell_volume                     2731.39(15)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
 66 frames, 90 sec/frame, delta phi = 2.7 deg. Each frame measured 2 times.
Detector to crystal distance 29 mm.
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14307
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.167
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.059
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                6187
_reflns_number_total             7445
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            om010165w.cif
_cod_data_source_block           st317
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2731.4(3)
_cod_database_code               4077312