Probing the Effect of the Ligand X on the Properties and Catalytic Activity of the Complexes RuHX(diamine)(PPh3)2(X = OPh, 4-SC6H4OCH3, OPPh2, OP(OEt)2, CCPh, NCCHCN, CH(COOMe)2; diamine = 2,3-Diamino-2,3-dimethylbutane, (R,R)-1,2-Diaminocyclohexane)
Clapham, Sean E.; Guo, Rongwei; Zimmer-De Iuliis, Marco; Rasool, Nailyn; Lough, Alan; Morris, Robert H.; Organometallics 25 (2006) 5477–; doi:10.1021/om060661q

data_4074463
_publ_section_title
;
 Probing the Effect of the Ligand X on the Properties and Catalytic
 Activity of the Complexes RuHX(diamine)(PPh3)2(X = OPh, 4-SC6H4OCH3,
 OPPh2, OP(OEt)2, CCPh, NCCHCN, CH(COOMe)2; diamine =
 2,3-Diamino-2,3-dimethylbutane, (R,R)-1,2-Diaminocyclohexane)
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5477
_journal_paper_doi               10.1021/om060661q
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C51 H57 N4 O P2 Ru, C6 H6'
_chemical_formula_sum            'C57 H63 N4 O P2 Ru'
_chemical_formula_weight         983.12
_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                105.266(3)
_cell_angle_beta                 109.110(4)
_cell_angle_gamma                102.558(4)
_cell_formula_units_Z            2
_cell_length_a                   12.6390(8)
_cell_length_b                   13.3450(11)
_cell_length_c                   16.9440(13)
_cell_measurement_reflns_used    22606
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.7
_cell_volume                     2456.4(3)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2003)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'SHELXTL V6.12'
_computing_publication_material  'SHELXTL V6.12'
_computing_structure_refinement  'SHELXTL V6.12(Sheldrick, 2001)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.0901
_diffrn_reflns_av_sigmaI/netI    0.1305
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22606
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  1.007
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10811
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+0.0948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                6220
_reflns_number_total             10811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om060661qsi20060721_020605.cif
_cod_data_source_block           RuH(NCC(C6H9O)CN)(tmen)(PPh3)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4074463