16- and 18-Electron Ruthenium(II) Complexes of the Neutral, Potentially Tridentate Triamine Ligand 2,6-[Bis(dimethylamino)methyl]pyridine (NN'N)
Rob A. T. M. Abbenhuis; Ignacio del Río; Michel M. Bergshoef; Jaap Boersma; Nora Veldman; Anthony L. Spek; Gerard van Koten; Inorganic Chemistry 37 (1998) 1749–1758; doi:10.1021/ic971061+

data_4327675
_publ_section_title
;
 16- and 18-Electron Ruthenium(II) Complexes of the Neutral, Potentially
 Tridentate Triamine Ligand 2,6-[Bis(dimethylamino)methyl]pyridine (NN'N)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1749
_journal_page_last               1758
_journal_paper_doi               10.1021/ic971061+
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety
'C30 H34 F3 N3 O3 P Ru S , C F3 S O 3 , C H2 Cl2'
_chemical_formula_sum            'C32 H36 Cl2 F6 N3 O6 P Ru S2'
_chemical_formula_weight         939.73
_space_group_IT_number           2
_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
_cell_angle_alpha                84.23(2)
_cell_angle_beta                 75.469(11)
_cell_angle_gamma                78.13(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3763(10)
_cell_length_b                   13.484(5)
_cell_length_c                   15.946(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1907.3(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       CAD4T
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7294
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.77
_exptl_crystal_density_diffrn    1.636
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.153
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_obs          0.0720
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0877P)^2^+8.9189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1893
_refine_ls_wR_factor_obs         0.1751
_reflns_number_observed          4903
_reflns_number_total             6851
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9710612B_2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0877P)^2^+8.9189P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0877P)^2^+8.9189P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C32 H36 F6 N3 O6 P Cl2 Ru S2'
_cod_database_code               4327675