Synthesis, X-ray structure and electrochemical oxidation of palladium(II) complexes of ferrocenyldiphenylphosphine.
Bennett, Martin A.; Bhargava, Suresh K.; Bond, Alan M.; Burgar, Iko M.; Guo, Si-Xuan; Kar, Gopa; Privér, Steven H; Wagler, Jörg; Willis, Anthony C.; Torriero, Angel A. J.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9079–9090; doi:10.1039/c0dt00016g

data_7025830
_publ_section_title
;
 Synthesis, X-ray structure and electrochemical oxidation of palladium(II)
 complexes of ferrocenyldiphenylphosphine.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9079
_journal_page_last               9090
_journal_paper_doi               10.1039/c0dt00016g
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'from RMITU'
_chemical_formula_moiety         'C40 H29 F4 Fe I P2 Pd'
_chemical_formula_sum            'C40 H29 F4 Fe I P2 Pd'
_chemical_formula_weight         936.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-11-27
_audit_creation_method           CRYSTALS_ver_12.85
_audit_update_record
;
2008-11-28 - Report on C40 H29 F4 Fe I P2 Pd
by Anthony C. Willis
for Gopa Kar and Martin Bennett

2008-11-24 - passes checkcif tests with minor warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 115.165(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9111(7)
_cell_length_b                   17.6801(8)
_cell_length_c                   15.0706(6)
_cell_measurement_reflns_used    302704
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.6
_cell_volume                     3596.0(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.123
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40041
_diffrn_reflns_theta_full        25.158
_diffrn_reflns_theta_max         25.158
_diffrn_reflns_theta_min         2.740
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.000264
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1778
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1778
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3747
_reflns_number_total             6366
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.16
_oxford_diffrn_Wilson_scale      52.29
_oxford_refine_ls_r_factor_ref   0.1078
_oxford_refine_ls_scale          0.16704(14)
_oxford_reflns_number_all        6339
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '11271621 ben0705'
_cod_data_source_file            c0dt00016g.txt
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_Hall     -P2yab
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_database_code               7025830