Insertion of O2 into a Pd(i)‒Pd(i) dimer and subsequent C‒O bond formation by activation of a C‒H bond
Durà-Vilà, Víctor; Mingos, D. Michael P.; Vilar, Ramón; White, Andrew J. P.; Williams, David J.; Chemical Communications  (2000) 1525–; doi:10.1039/b004537n

data_7111028
_publ_section_title
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 Insertion of O2 into a Pd(i)--Pd(i) dimer and subsequent C--O bond
 formation by activation of a C--H bond
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1525
_journal_paper_doi               10.1039/b004537n
_journal_year                    2000
_chemical_formula_sum            'C24 H52 Br2 O2 P2 Pd2'
_chemical_formula_weight         807.22
_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'
_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                 113.440(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6676(13)
_cell_length_b                   14.1868(8)
_cell_length_c                   15.0990(5)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.11
_cell_measurement_theta_min      11.10
_cell_volume                     3079.1(3)
_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-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4769
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.583
_exptl_absorpt_correction_T_max  0.4582
_exptl_absorpt_correction_T_min  0.0628
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'Pale orange'
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       'platy rhombs'
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.459
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_obs          0.0432
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+5.3423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1100
_refine_ls_wR_factor_obs         0.1028
_reflns_number_observed          3890
_reflns_number_total             4568
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004537nsup1.cif
_cod_data_source_block           rv0001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+5.3423P] 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^)+(0.0571P)^2^+5.3423P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7111028