Redox-active phosphines: synthesis and crystal structures of palladium(ii) complexes of a metallaphosphine in two different oxidation states.
Tohmé, Ayham; Labouille, Stéphanie; Roisnel, Thierry; Dorcet, Vincent; Carmichael, Duncan; Paul, Frédéric; Dalton transactions (Cambridge, England : 2003) 43 (2014) 7002–7005; doi:10.1039/c4dt00455h

data_7029597
_publ_section_title
;
 Redox-active phosphines: synthesis and crystal structures of
 palladium(ii) complexes of a metallaphosphine in two different oxidation
 states.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7002
_journal_page_last               7005
_journal_paper_doi               10.1039/c4dt00455h
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C100 H98 Cl4 Fe2 P6 Pd2,2(C H2 Cl2)'
_chemical_formula_sum            'C102 H102 Cl8 Fe2 P6 Pd2'
_chemical_formula_weight         2121.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_symmetry_Int_Tables_number      2
_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
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_audit_creation_date             2013-04-19T15:20:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.9600(10)
_cell_angle_beta                 95.6140(10)
_cell_angle_gamma                113.0550(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4656(4)
_cell_length_b                   13.7616(4)
_cell_length_c                   28.8882(9)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    150(2)
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_cell_measurement_wavelength     0.71073
_cell_volume                     4809.8(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_detector                 'CCD plate'
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_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0567
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_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_l_min       -37
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_diffrn_reflns_theta_max         27.48
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_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.830
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_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.465
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_exptl_crystal_description       prism
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_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+16.2367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                16808
_reflns_number_total             21741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00455h2.cif
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_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029597.cif.
;
_cod_original_cell_volume        4809.8(2)
_cod_database_code               7029597