Addition of [CH(CN)2]- and [TCNE]˙- to Ru(VI)≡N bearing 8-quinolinolato ligands.
Leung, Chi-Fai; Yiu, Shek-Man; Xiang, Jing; Lau, Tai-Chu; Chemical communications (Cambridge, England) 46 (2010) 7575–7577; doi:10.1039/c0cc01645d

data_7113057
_publ_section_title
;
 Addition of [CH(CN)2]- and [TCNE]&#x02D9;- to Ru(VI)\\tb N bearing
 8-quinolinolato ligands.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7575
_journal_page_last               7577
_journal_paper_doi               10.1039/c0cc01645d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C22.5 H19.75 N5 O3.88 Ru'
_chemical_formula_weight         523.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.5680(2)
_cell_length_b                   31.5680(2)
_cell_length_c                   11.1516(2)
_cell_measurement_reflns_used    13987
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.3302
_cell_measurement_theta_min      3.9619
_cell_volume                     11113.0(2)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  Wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19101
_diffrn_reflns_theta_full        66.89
_diffrn_reflns_theta_max         66.89
_diffrn_reflns_theta_min         3.96
_exptl_absorpt_coefficient_mu    4.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             4236
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         8921
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0708P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                7920
_reflns_number_total             8921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc01645d.txt
_cod_data_source_block           102809a
_cod_original_sg_symbol_H-M      I-4
_cod_original_formula_sum        'C22.50 H19.75 N5 O3.88 Ru'
_cod_database_code               7113057