Toward new organometallic architectures: synthesis of carbene-centered rhodium and palladium bisphosphine complexes. stability and reactivity of [PC(BIm)PRh(L)][PF6] pincers.
Plikhta, Andriy; Pöthig, Alexander; Herdtweck, Eberhardt; Rieger, Bernhard; Inorganic chemistry 54 (2015) 9517–9528; doi:10.1021/acs.inorgchem.5b01428

data_4346417
_publ_section_title
;
 Toward new organometallic architectures: synthesis of carbene-centered
 rhodium and palladium bisphosphine complexes. stability and reactivity of
 [PC(BIm)PRh(L)][PF6] pincers.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9517
_journal_page_last               9528
_journal_paper_doi               10.1021/acs.inorgchem.5b01428
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C33 H28 Cl N2 P2 Pd, F6 P'
_chemical_formula_sum            'C33 H28 Cl F6 N2 P3 Pd'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                86.477(2)
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_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2010)'
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_diffrn_ambient_temperature      123(1)
_diffrn_detector                 ' CCD plate '
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
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;
The unit cell contains a partially occupied disordered molecule of solvent  
which was treated as a diffuse contribution to the overall scattering
withoutspecific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.348
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+2.7039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                11308
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5b01428_si_002.cif
_cod_data_source_block           7
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4346417