Transition metal chemistry of cyclodiphosphanes containing phosphine and amide-phosphine functionalities: formation of a stable dipalladium(II) complex containing a Pd-P σ-bond.
Balakrishna, Maravanji S.; Venkateswaran, Ramalingam; Mague, Joel T.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 11149–11162; doi:10.1039/c0dt00614a

data_7026713
_publ_section_title
;
 Transition metal chemistry of cyclodiphosphanes containing phosphine and
 amide-phosphine functionalities: formation of a stable dipalladium(II)
 complex containing a Pd-P \s-bond.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11149
_journal_page_last               11162
_journal_paper_doi               10.1039/c0dt00614a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C44.5 H47 Cl5 N2 O2 P4 Pt2'
_chemical_formula_sum            'C44.5 H47 Cl5 N2 O2 P4 Pt2'
_chemical_formula_weight         1333.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.739(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.109(2)
_cell_length_b                   25.000(5)
_cell_length_c                   10.463(2)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.21
_cell_volume                     2504.1(9)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009a)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2009)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009a)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44127
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    5.958
_exptl_absorpt_correction_T_max  0.7238
_exptl_absorpt_correction_T_min  0.5712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1269
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
A region of density about the mirror plane was tentatively
identified as lattice dichloromethane on the basis of trial
refinements but the site was clearly only partially occupied
and the lattice molecule was additionally disordered about
the mirror. Following several unsuccessful attempts to
model this region of density, it was decided to remove it.
;
_refine_diff_density_max         2.829
_refine_diff_density_min         -1.849
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6370
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0599P)^2^+2.9153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                5514
_reflns_number_total             6370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00614a.txt
_cod_data_source_block           msb340a_0m
_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_cell_volume        2504.0(8)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7026713