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_4327674
_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         'C29 H34 N3 P Ru Cl2 . 1.5(C H2 Cl2)'
_chemical_formula_sum            'C30.5 H37 Cl5 N3 P Ru'
_chemical_formula_weight         754.96
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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            16
_cell_length_a                   23.472(9)
_cell_length_b                   59.277(13)
_cell_length_c                   9.4320(10)
_cell_measurement_temperature    150(2)
_cell_volume                     13123(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       Turbo-CAD4
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_k_min       -70
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23028
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.96
_exptl_crystal_density_diffrn    1.528
_refine_diff_density_max         0.851
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.138
_refine_ls_goodness_of_fit_obs   1.160
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.160
_refine_ls_restrained_S_obs      1.159
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_obs          0.0738
_refine_ls_shift/esd_max         -0.016
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0453P)^2^+315.3566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1836
_refine_ls_wR_factor_obs         0.1713
_reflns_number_observed          5083
_reflns_number_total             5805
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9710612B_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0453P)^2^+315.3566P] 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^)+( 0.0453P)^2^+315.3566P]
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        'C30.5 H37 N3 P Ru Cl5'
_cod_database_code               4327674