Preparation, Characterization, and Catalytic Properties of Ruthenium(II) Nitrosyl Complexes with α-Diimine Ligands
Xu, Hui-Jun; Lu, Xiang-Yong; Cheng, Yong; Sun, Jia-Feng; Chen, Xue-Tai; Xue, Zi-Ling; Organometallics 28 (2009) 6687–; doi:10.1021/om9006714

data_4070232
_publ_section_title
;
 Preparation, Characterization, and Catalytic Properties of Ruthenium(II)
 Nitrosyl Complexes with \a-Diimine Ligands
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6687
_journal_paper_doi               10.1021/om9006714
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C20 H24 Cl3 N3 O Ru, 2(C3 H7 N O)'
_chemical_formula_sum            'C26 H38 Cl3 N5 O3 Ru'
_chemical_formula_weight         676.03
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2007-06-21 # Formateed by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.861(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.410(7)
_cell_length_b                   17.553(10)
_cell_length_c                   14.192(8)
_cell_measurement_reflns_used    2097
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.51
_cell_measurement_theta_min      2.32
_cell_volume                     3090(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16624
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.8434
_exptl_absorpt_correction_T_min  0.7950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+0.44P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                4272
_reflns_number_total             6061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9006714_si_002.cif
_cod_data_source_block           1.2DMF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4070232