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_7035204
_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         'C30 H34 N4 Se2'
_chemical_formula_sum            'C30 H33 N4 Se2'
_chemical_formula_weight         607.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_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                 94.4040(10)
_cell_angle_gamma                90.00
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_cell_length_a                   9.74100(10)
_cell_length_b                   21.5258(5)
_cell_length_c                   13.7748(2)
_cell_measurement_reflns_used    5055
_cell_measurement_temperature    296(2)
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_cell_volume                     2879.81(8)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
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_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_theta_full        67.50
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.48
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_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.229
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_refine_ls_number_parameters     344
_refine_ls_number_reflns         5827
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_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0956P)^2^+2.1514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1959
_reflns_number_gt                4543
_reflns_number_total             5827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt01565k2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7035204--7035208.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7035204