Organometallic chemistry of bromodifluoromethyl substituted phosphines. The development of a novel nickel catalysed P?C bond forming reactionElectronic supplementary information (ESI) available: Selected spectroscopic data and procedures, and crystal structure information for trans-[Pd(Cy3P)2Br2]. See http://www.rsc.org/suppdata/dt/b3/b311799e/
Clarke, Matthew L.; Guy Orpen, A.; Pringle, Paul G.; Turley, Edward; Dalton Transactions  (2003) 4393–; doi:10.1039/b311799e

data_7013680
_publ_section_title
;
 Organometallic chemistry of bromodifluoromethyl substituted
 phosphines. The development of a novel nickel catalysed P?C bond
 forming reactionElectronic supplementary information (ESI) available:
 Selected spectroscopic data and procedures, and crystal structure
 information for trans-[Pd(Cy3P)2Br2]. See
 http://www.rsc.org/suppdata/dt/b3/b311799e/
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4393
_journal_paper_doi               10.1039/b311799e
_journal_year                    2003
_chemical_formula_moiety         'C36 H66 Br2 P2 Pd1'
_chemical_formula_sum            'C36 H66 Br2 P2 Pd'
_chemical_formula_weight         827.05
_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                112.589(2)
_cell_angle_beta                 109.652(2)
_cell_angle_gamma                92.205(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9954(15)
_cell_length_b                   10.1866(15)
_cell_length_c                   10.7114(16)
_cell_measurement_temperature    173(2)
_cell_volume                     930.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Frames, each covering 0.3 \% in \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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9717
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.755
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    none
_exptl_crystal_description       cube
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+2.1044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                3440
_reflns_number_total             4201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311799e.txt
_cod_data_source_block           cranksad
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36 H66 Br2 P2 Pd1'
_cod_database_code               7013680