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_4327678
_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 N3 O P Ru Cl , C F3 S O3 , 1.25(C H2 Cl2)'
_chemical_formula_sum            'C32.25 H36.5 Cl3.5 F3 N3 O4 P Ru S'
_chemical_formula_weight         875.35
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3349(7)
_cell_length_b                   21.523(2)
_cell_length_c                   27.393(2)
_cell_measurement_temperature    150(2)
_cell_volume                     7272.4(10)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       CAD4T
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_sigmaI/netI    0.1193
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9670
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.836
_exptl_crystal_density_diffrn    1.599
_refine_diff_density_max         0.658
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.41(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.949
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         9571
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.950
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_obs          0.0589
_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^)+(0.0495P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1263
_refine_ls_wR_factor_obs         0.1170
_reflns_number_observed          6554
_reflns_number_total             9571
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9710612B_5.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.0000P] 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^)+(0.0495P)^2^+0.0000P] 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        'C32.25 H36.5 N3 O4 P Ru Cl3.5 F3 S'
_cod_database_code               4327678