Reactivity of mononuclear Pd(ii) and Pt(ii) complexes containing the primary phosphane (ferrocenylmethyl)phosphane towards metal chlorides and PPh3
Dell'Anna, Maria Michela; Mastrorilli, Piero; Nobile, Cosimo Francesco; Calmuschi-Cula, Beatrice; Englert, Ulli; Peruzzini, Maurizio; Dalton Transactions  (2008) 6005–6013; doi:10.1039/B808966c

data_7004588
_publ_section_title
;
 Reactivity of mononuclear Pd(ii) and Pt(ii) complexes containing the
 primary phosphane (ferrocenylmethyl)phosphane towards metal chlorides
 and PPh3
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              6005
_journal_page_last               6013
_journal_paper_doi               10.1039/B808966c
_journal_year                    2008
_chemical_formula_sum            'C93 H97 Cl3 Fe3 O P6 Pd3'
_chemical_formula_weight         2009.63
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.017(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.063(6)
_cell_length_b                   15.564(4)
_cell_length_c                   26.089(5)
_cell_measurement_reflns_used    8096
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      1.84
_cell_volume                     8812(4)
_computing_cell_refinement       'Bruker SAINT+ (1999)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'PLATON (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            78496
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_correction_T_min  0.7244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Platon (Spek, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.795
_refine_diff_density_min         -1.390
_refine_diff_density_rms         .135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         20136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                11489
_reflns_number_total             20136
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            B808966c.txt
_cod_data_source_block           4a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8812(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7004588