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_7025831
_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         'C58 H39 F8 Fe I2 P3 Pd2'
_chemical_formula_sum            'C58 H39 F8 Fe I2 P3 Pd2'
_chemical_formula_weight         1503.31
_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
_audit_creation_date             09-02-05
_audit_creation_method           CRYSTALS_ver_12.85
_audit_update_record
;
2009-02-09 - Report on C58 H39 F8 Fe I2 P3 Pd2
by Anthony C. Willis
for Gopa Kar and Martin Bennett

2009-02-09 - passes checkcif tests with minor warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 99.952(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.185(2)
_cell_length_b                   19.347(2)
_cell_length_c                   20.540(2)
_cell_measurement_reflns_used    309291
_cell_measurement_temperature    200
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2.6
_cell_volume                     5552.1(11)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40444
_diffrn_reflns_theta_full        22.95
_diffrn_reflns_theta_max         22.946
_diffrn_reflns_theta_min         2.561
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.82
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0894
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2157
_refine_ls_number_restraints     313
_refine_ls_R_factor_all          0.2574
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          0.003836
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.67 -0.550 1.16
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1506
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0932
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                2157
_reflns_number_total             7626
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.79
_oxford_diffrn_Wilson_scale      329.48
_oxford_refine_ls_r_factor_ref   0.1045
_oxford_refine_ls_scale          0.0716(3)
_oxford_reflns_number_all        7590
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title '2041754 ben0706'
_cod_data_source_file            c0dt00016g.txt
_cod_data_source_block           compound5
_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     -P2ybc
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7025831