Molecular Fluoro Palladium Complexes
Scott L. Fraser; Mikhail Yu. Antipin; Viktor N. Khroustalyov; Vladimir V. Grushin; Journal of the American Chemical Society 119 (1997) 4769–4770; doi:10.1021/ja963984u

data_4116977
_publ_section_title
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 Molecular Fluoro Palladium Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4769
_journal_page_last               4770
_journal_paper_doi               10.1021/ja963984u
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C42 H35 F P2 Pd'
_chemical_formula_weight         727.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4973(15)
_cell_length_b                   23.932(3)
_cell_length_c                   24.811(3)
_cell_measurement_temperature    293(2)
_cell_volume                     6826.8(15)
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5177
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.672
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             2976
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         5123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.674
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         0.033
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+6.9771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2067
_refine_ls_wR_factor_obs         0.1101
_reflns_number_observed          3694
_reflns_number_total             5169
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja963984u.cif
_cod_data_source_block           usapd
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+6.9771P] 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^)+(0.0755P)^2^+6.9771P] 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        6826.9(15)
_cod_database_code               4116977