Polydentate chalcogen reagents for the facile preparation of Pd2 and Pd4 complexes.
Azizpoor Fard, Mahmood; Willans, Mathew J.; Khalili Najafabadi, Bahareh; Levchenko, Tetyana I.; Corrigan, John F.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8267–8277; doi:10.1039/c5dt00197h

data_7034750
_publ_section_title
;
 Polydentate chalcogen reagents for the facile preparation of Pd2 and Pd4
 complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8267
_journal_page_last               8277
_journal_paper_doi               10.1039/c5dt00197h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C124 H120 Br3 Cl19 P8 Pd4 S4'
_chemical_formula_weight         3325.08
_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-97
_audit_update_record
;
2015-01-12 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.875(7)
_cell_length_b                   26.862(10)
_cell_length_c                   26.933(11)
_cell_measurement_reflns_used    9738
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.65
_cell_volume                     12932(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            213930
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SAD-ABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6640
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.890
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11459
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1046P)^2^+122.3666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                8783
_reflns_number_total             11459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00197h2.cif
_cod_data_source_block           b14217_0m[3]X4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 7034748--7034750.cif.
;
_cod_original_cell_volume        12932(8)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7034750