New, potentially chelating NHC ligands; synthesis, complexation studies, and preliminary catalytic evaluation.
Ou, Arnold; Wu, Linglin; Salvador, Alvaro; Sipos, Gellert; Zhao, Guangzhen; Skelton, Brian W.; Sobolev, Alexandre N.; Dorta, Reto; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3631–3641; doi:10.1039/c6dt04534k

data_7042173
_publ_section_title
;
 New, potentially chelating NHC ligands; synthesis, complexation studies,
 and preliminary catalytic evaluation.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3631
_journal_page_last               3641
_journal_paper_doi               10.1039/c6dt04534k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C56 H71 Cl2 N4 O2 P Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H75 Cl6 N4 O2 P Ru'
_chemical_formula_weight         1204.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-10-10T11:22:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-11-24 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.268(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.7830(7)
_cell_length_b                   12.5026(5)
_cell_length_c                   42.0112(16)
_cell_measurement_reflns_used    18224
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.4966
_cell_measurement_theta_min      3.1868
_cell_volume                     11292.1(7)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0483652
_diffrn_orient_matrix_UB_12      -0.0222073
_diffrn_orient_matrix_UB_13      0.0302465
_diffrn_orient_matrix_UB_21      0.0409135
_diffrn_orient_matrix_UB_22      -0.0600212
_diffrn_orient_matrix_UB_23      -0.0208379
_diffrn_orient_matrix_UB_31      0.0334456
_diffrn_orient_matrix_UB_32      0.1052739
_diffrn_orient_matrix_UB_33      -0.005455
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1316
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            105688
_diffrn_reflns_theta_full        68
_diffrn_reflns_theta_max         68.67
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    5.482
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
      CrysAlisPro, Oxford Diffraction Ltd.,
Analytical numeric absorption correction using a multifaceted crystal
                  model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1377
_refine_ls_number_reflns         20207
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1195P)^2^+6.9926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2221
_reflns_number_gt                14265
_reflns_number_total             20207
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6dt04534k2.cif
_cod_data_source_block           rda080
_cod_depositor_comments
'Adding full bibliography for 7042167--7042177.cif.'
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_database_code               7042173
_shelx_res_checksum              97632