Cationic cyclopalladated ferrocenylpyrimidine complex as an efficient catalyst for the synthesis of substituted biarylmethanol by the Suzuki reaction in water
Hong-Mei Li; Chen Xu; Xin-Qi Hao; Zhen Li; Zhi-Qiang Wang; Wei-Jun Fu; Mao-Ping Song; Inorganica Chimica Acta 404 (2013) 236–240; doi:

data_1517778
_publ_section_title
;
 Cationic cyclopalladated ferrocenylpyrimidine complex as an efficient
 catalyst for the synthesis of substituted biarylmethanol by the Suzuki
 reaction in water
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              236
_journal_page_last               240
_journal_volume                  404
_journal_year                    2013
_chemical_formula_sum            'C38 H33 Cl3 F3 Fe N4 O3 P Pd S'
_chemical_formula_weight         982.31
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.122(2)
_cell_length_b                   18.0874(17)
_cell_length_c                   21.510(2)
_cell_measurement_reflns_used    2752
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.32
_cell_measurement_theta_min      2.40
_cell_volume                     8217.7(13)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1766
_diffrn_reflns_av_sigmaI/netI    0.1542
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57138
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.8857
_exptl_absorpt_correction_T_min  0.7890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7638
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0556P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                3125
_reflns_number_total             7638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-404-236-240.cif
_cod_data_source_block           d
_cod_original_cell_volume        8217.6(13)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1517778