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_4327676
_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
'C31 H37 C11 N4 P Ru , C F3 S O3 , 2.75(C H Cl3)'
_chemical_formula_sum            'C45.75 H39.75 Cl8.25 N4 O3 P Ru S'
_chemical_formula_weight         1110.51
_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                111.485(9)
_cell_angle_beta                 91.413(6)
_cell_angle_gamma                97.951(7)
_cell_formula_units_Z            4
_cell_length_a                   12.4610(8)
_cell_length_b                   17.460(2)
_cell_length_c                   22.737(2)
_cell_measurement_temperature    150(2)
_cell_volume                     4543.6(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16898
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    1.011
_exptl_crystal_density_diffrn    1.623
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_obs   1.193
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         16116
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.197
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_obs          0.0529
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0803P)^2^+1.3463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1436
_refine_ls_wR_factor_obs         0.1354
_reflns_number_observed          11985
_reflns_number_total             16116
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9710612B_3.cif
_cod_data_source_block           6a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0803P)^2^+1.3463P] 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^)+( 0.0803P)^2^+1.3463P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4543.6(7)
_cod_original_formula_sum        'C45.75 H39.75 N4 P Ru S O3 Cl8.25'
_cod_database_code               4327676