Reactivity of 2-chalcogenopyridines with palladium-phosphine complexes: isolation of different complexes depending on the nature of chalcogen atom and phosphine ligand.
Chauhan, Rohit Singh; Kedarnath, G.; Wadawale, Amey; Slawin, Alexandra M. Z.; Jain, Vimal K.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 259–269; doi:10.1039/c2dt30535f

data_7022015
_publ_section_title
;
 Reactivity of 2-chalcogenopyridines with palladium-phosphine complexes:
 isolation of different complexes depending on the nature of chalcogen
 atom and phosphine ligand.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              259
_journal_page_last               269
_journal_paper_doi               10.1039/c2dt30535f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C168 H162 Cl21 P12 Pd6 Te4'
_chemical_formula_weight         4445.88
_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                81.392(2)
_cell_angle_beta                 83.613(2)
_cell_angle_gamma                69.894(3)
_cell_formula_units_Z            1
_cell_length_a                   14.2448(4)
_cell_length_b                   18.8456(6)
_cell_length_c                   18.9875(5)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.7265
_cell_measurement_theta_min      3.2867
_cell_volume                     4722.9(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_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  0.0776
_diffrn_reflns_av_sigmaI/netI    0.1787
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57192
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.81
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.7268
_exptl_absorpt_correction_T_min  0.6164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thin-plate
_exptl_crystal_F_000             2206
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         16.007
_refine_diff_density_min         -6.576
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         31237
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1837
_refine_ls_R_factor_gt           0.0958
_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
[0.00000+1.00000exp(0.08(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0654+0.0000*P+(0.0607P)^2^+0.1401sin\q/\l]
where P = 0.01559Fo^2^ + 0.98441Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2258
_reflns_number_gt                14708
_reflns_number_total             31237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30535f.txt
_cod_data_source_block           barc031
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        4722.9(2)
_cod_database_code               7022015