Phosphino imidazoles and imidazolium salts for Suzuki C-C coupling reactions.
Milde, Bianca; Schaarschmidt, Dieter; Rüffer, Tobias; Lang, Heinrich; Dalton transactions (Cambridge, England : 2003) 41 (2012) 5377–5390; doi:10.1039/c2dt12322c

data_7018881
_publ_section_title
;
 Phosphino imidazoles and imidazolium salts for Suzuki C-C coupling
 reactions.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5377
_journal_page_last               5390
_journal_paper_doi               10.1039/c2dt12322c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C52 H60 Br4 I4 N8 Pd2, 4(C26 H30 Br2 I2 N4 Pd), 6(C H Cl3)'
_chemical_formula_sum            'C27 H31 Br2 Cl3 I2 N4 Pd'
_chemical_formula_weight         1037.93
_chemical_name_systematic
;
?
;
_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                88.435(6)
_cell_angle_beta                 79.579(6)
_cell_angle_gamma                79.799(6)
_cell_formula_units_Z            6
_cell_length_a                   16.3428(11)
_cell_length_b                   16.6465(12)
_cell_length_c                   19.6587(15)
_cell_measurement_reflns_used    3754
_cell_measurement_temperature    100
_cell_measurement_theta_max      61.9994
_cell_measurement_theta_min      3.2740
_cell_volume                     5176.7(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.1351
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23957
_diffrn_reflns_theta_full        62.00
_diffrn_reflns_theta_max         62.00
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  25
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    23.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.955
_refine_diff_density_min         -1.841
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         14330
_refine_ls_number_restraints     670
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1714
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1724P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2499
_refine_ls_wR_factor_ref         0.2796
_reflns_number_gt                6506
_reflns_number_total             14330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12322c.txt
_cod_data_source_block           bimi43
_cod_original_cell_volume        5176.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018881