Bis(chalcogenones) as pincer ligands: isolation and Heck activity of the selone-ligated unsymmetrical C,C,Se-Pd pincer complex.
Ghavale, Ninad; Manjare, Sudesh T.; Singh, Harkesh B.; Butcher, Ray J.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11893–11900; doi:10.1039/c5dt01565k

data_7035208
_publ_section_title
;
 Bis(chalcogenones) as pincer ligands: isolation and Heck activity of the
 selone-ligated unsymmetrical C,C,Se-Pd pincer complex.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11893
_journal_page_last               11900
_journal_paper_doi               10.1039/c5dt01565k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C28 H28 N8 Pd Se4, 2(P F6)'
_chemical_formula_sum            'C28 H28 F12 N8 P2 Pd Se4'
_chemical_formula_weight         1188.76
_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
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_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-25 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.769(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.82075(19)
_cell_length_b                   10.9648(3)
_cell_length_c                   25.1631(6)
_cell_measurement_reflns_used    3445
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5175
_cell_measurement_theta_min      3.5279
_cell_volume                     1872.37(9)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6718
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.70
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    10.132
_exptl_absorpt_correction_T_max  0.471
_exptl_absorpt_correction_T_min  0.101
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
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Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.3662
_exptl_crystal_size_mid          0.1823
_exptl_crystal_size_min          0.0907
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.4085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                3264
_reflns_number_total             3731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01565k2.cif
_cod_data_source_block           16
_cod_depositor_comments
'Adding full bibliography for 7035204--7035208.cif.'
_cod_original_cell_volume        1872.38(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7035208