μ-1,2-Bis(dicyclohexylphosphino)ethane-κ^2^<i>P</i>:<i>P</i>'-bis{[1,2-bis(dicyclohexylphosphino)ethane-κ^2^<i>P,P</i>']palladium(0)}
Boyle, Robert C.; Mague, Joel T.; Fink, Mark J.; Acta Crystallographica Section E 60 (2004) m625–m627; doi:10.1107/S1600536804008980

data_2203596
_publ_section_title
\m-1,2-Bis(dicyclohexylphosphino)ethane-\k^2^<i>P</i>:<i>P</i>'-bis{[1,2-bis(dicyclohexylphosphino)ethane-\k^2^<i>P,P</i>']palladium(0)}
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m625
_journal_page_last               m627
_journal_paper_doi               10.1107/S1600536804008980
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Pd2 (C26 H48 P2)3]'
_chemical_formula_moiety         'C78 H144 P6 Pd2'
_chemical_formula_sum            'C78 H144 P6 Pd2'
_chemical_formula_weight         1480.55
_chemical_name_systematic
;
\m-1,2-Bis(dicyclohexylphosphino)ethane-\k^2^P:P'-
bis{[1,2-bis(dicyclohexylphosphino)ethane-\k^2^P,P']palladium(0)}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.244(2)
_cell_angle_beta                 73.645(2)
_cell_angle_gamma                102.621(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7320(10)
_cell_length_b                   12.4420(10)
_cell_length_c                   15.5230(10)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.230
_cell_measurement_theta_min      2.334
_cell_volume                     1887.4(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19239
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.683
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         14762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0366P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                11113
_reflns_number_total             14762
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6100.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2203596
_cod_database_fobs_code          2203596