Imidazole Phosphines: Synthesis, Reaction Chemistry, and Their Use in SuzukiC,CCross-Coupling Reactions
Milde, Bianca; Packheiser, Rico; Hildebrandt, Stefanie; Schaarschmidt, Dieter; Rüffer, Tobias; Lang, Heinrich; Organometallics 31 (2012) 3661–; doi:10.1021/om300145d

data_4083282
_publ_section_title
;
 Imidazole Phosphines: Synthesis, Reaction Chemistry, and Their Use in
 SuzukiC,CCross-Coupling Reactions
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              3661
_journal_paper_doi               10.1021/om300145d
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         '2(C74 H56 Fe P4 Pt), C H Cl3'
_chemical_formula_sum            'C149 H113 Cl3 Fe2 P8 Pt2'
_chemical_formula_weight         2759.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.492(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.6012(7)
_cell_length_b                   10.5638(3)
_cell_length_c                   28.5311(6)
_cell_measurement_reflns_used    8768
_cell_measurement_temperature    100
_cell_measurement_theta_max      61.9999
_cell_measurement_theta_min      3.4303
_cell_volume                     12102.9(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford gemini S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36140
_diffrn_reflns_theta_full        61.80
_diffrn_reflns_theta_max         61.80
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  5
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5544
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.568
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         9392
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0530P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                6136
_reflns_number_total             9392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            stef04.cif
_cod_data_source_block           stef04
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4083282