Synthesis, structure and catalytic properties of CNN pincer palladium(ii) and ruthenium(ii) complexes with N-substituted-2-aminomethyl-6-phenylpyridines.
Wang, Tao; Hao, Xin-Qi; Zhang, Xiao-Xue; Gong, Jun-Fang; Song, Mao-Ping; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8964–8976; doi:10.1039/c1dt10331h

data_7016368
_publ_section_title
;
 Synthesis, structure and catalytic properties of CNN pincer
 palladium(ii) and ruthenium(ii) complexes with
 N-substituted-2-aminomethyl-6-phenylpyridines.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8964
_journal_page_last               8976
_journal_paper_doi               10.1039/c1dt10331h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C40 H39 Cl N2 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C41 H41 Cl3 N2 P2 Ru'
_chemical_formula_weight         831.12
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2011-04-11
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                104.722(4)
_cell_angle_beta                 90.241(4)
_cell_angle_gamma                95.615(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1716(3)
_cell_length_b                   11.2294(6)
_cell_length_c                   19.1796(9)
_cell_measurement_reflns_used    8792
_cell_measurement_temperature    292.15
_cell_measurement_theta_max      29.1044
_cell_measurement_theta_min      3.0599
_cell_volume                     1900.45(15)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      292.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
1 omega -7.00 90.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 77.0000 90.0000 97

2 omega -9.00 31.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 77.0000 -150.0000 40

3 omega -52.00 39.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 -37.0000 -180.0000 91

4 omega -1.00 63.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 -123.0000 -32.0000 64

5 omega -46.00 50.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 -77.0000 -30.0000 96

6 omega -53.00 2.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 -37.0000 60.0000 55
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0002190000
_diffrn_orient_matrix_UB_12      -0.0627373000
_diffrn_orient_matrix_UB_13      0.0009036000
_diffrn_orient_matrix_UB_21      -0.0776934000
_diffrn_orient_matrix_UB_22      -0.0062333000
_diffrn_orient_matrix_UB_23      0.0002298000
_diffrn_orient_matrix_UB_31      -0.0028100000
_diffrn_orient_matrix_UB_32      -0.0183166000
_diffrn_orient_matrix_UB_33      -0.0382433000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15657
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.07
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7742
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0421P)^2^+1.0643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                6396
_reflns_number_total             7742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10331h.txt
_cod_data_source_block           20101124b
_cod_original_cell_volume        1900.46(15)
_cod_database_code               7016368
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32