cis-1,3,5-Triaminocyclohexane as a Facially Capping Ligand for Ruthenium(II)
Aimee J. Gamble; Jason M. Lynam; Robert J. Thatcher; Paul H. Walton; Adrian C. Whitwood; Inorganic Chemistry 52 (2013) 4517–4527; doi:10.1021/ic302819j

data_4334491
_publ_contact_author_address
;Department of Chemistry
University of York
Heslington 
York
YO10 5DD
UK
;
_publ_contact_author_email       jason.lynam@york.ac.uk
_publ_contact_author_fax         +44(0)1904322516
_publ_contact_author_name        'Jason Lynam'
_publ_contact_author_phone       +44(0)1904322534
_publ_section_title
;
 cis-1,3,5-Triaminocyclohexane as a Facially Capping Ligand for
 Ruthenium(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4517
_journal_page_last               4527
_journal_paper_doi               10.1021/ic302819j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C34 H43 Cl N3 P2 Ru, Cl, 4(H2 O)'
_chemical_formula_sum            'C34 H51 Cl2 N3 O4 P2 Ru'
_chemical_formula_weight         799.69
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-11-22
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                75.110(7)
_cell_angle_beta                 88.833(6)
_cell_angle_gamma                78.932(7)
_cell_formula_units_Z            2
_cell_length_a                   8.8119(7)
_cell_length_b                   10.6377(9)
_cell_length_c                   20.0033(13)
_cell_measurement_reflns_used    6840
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      31.5781
_cell_measurement_theta_min      2.7763
_cell_volume                     1777.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
Palatinus, L. & Chapuis, G. (2007).
SUPERFLIP - a computer program for the solution of crystal structures
 by charge flipping in arbitrary dimensions.
J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector_area_resol_mean 16.1450
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_details
;
  1 omega -111.00   40.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1888    0.0000  -90.0000 151

  2 omega  -31.00   42.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1888   57.0000   90.0000 73

  3 omega  -97.00  -54.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1888  178.0000   90.0000 43

  4 omega  -78.00  -39.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1888  178.0000 -150.0000 39

  5 omega -115.00  -54.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1888  178.0000  -90.0000 61

  6 omega   58.00  117.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       31.4388  178.0000 -120.0000 59

  7 omega  -20.00   80.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       31.4388  -99.0000  -90.0000 100

  8 omega   -5.00   71.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       31.4388   77.0000   60.0000 76

  9 omega    2.00  104.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       31.4388   57.0000 -180.0000 102
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0249789000
_diffrn_orient_matrix_UB_12      0.0171682000
_diffrn_orient_matrix_UB_13      -0.0345224000
_diffrn_orient_matrix_UB_21      0.0276287000
_diffrn_orient_matrix_UB_22      -0.0680382000
_diffrn_orient_matrix_UB_23      0.0019060000
_diffrn_orient_matrix_UB_31      -0.0731168000
_diffrn_orient_matrix_UB_32      -0.0045911000
_diffrn_orient_matrix_UB_33      -0.0123320000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12956
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         31.76
_diffrn_reflns_theta_min         2.79
_diffrn_source                   'SuperNova (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.1
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       needle
_exptl_crystal_F_000             832.000
_exptl_crystal_size_max          0.2867
_exptl_crystal_size_mid          0.1014
_exptl_crystal_size_min          0.0562
_refine_diff_density_max         3.358
_refine_diff_density_min         -3.613
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         12956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1490P)^2^+3.0131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2037
_reflns_number_gt                11859
_reflns_number_total             12956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302819j_si_002_08.cif
_cod_data_source_block           Complex3d
_cod_database_code               4334491
_chemical_oxdiff_formula         'C34 H45 N3 P2 Cl2 Ru1 O1'
_chemical_oxdiff_usercomment     'Aimee's ajg-b-2.52mg'