Ruthenium complexes of quinone related N-aryl-1,2-diimines. Metal mediated synthesis, X-ray structure and chemical reactionElectronic supplementary information (ESI) available: partial energy level diagram and molecular orbitals of 1c. See http://www.rsc.org/suppdata/nj/b2/b203956g/
Das, Chayan; Kamar, Kunal K.; Ghosh, Amit K.; Majumdar, Partha; Hung, Chen-Hsuing; Goswami, Sreebrata; New Journal of Chemistry 26 (2002) 1409–; doi:10.1039/b203956g

data_7050909
_publ_section_title
;
 Ruthenium complexes of quinone related N-aryl-1,2-diimines. Metal
 mediated synthesis, X-ray structure and chemical reactionElectronic
 supplementary information (ESI) available: partial energy level
 diagram and molecular orbitals of 1c. See
 http://www.rsc.org/suppdata/nj/b2/b203956g/
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1409
_journal_paper_doi               10.1039/b203956g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         '[RuCl2(bpy)L3]'
_chemical_formula_sum            'C22 H16 Cl4 N4 Ru'
_chemical_formula_weight         579.26
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.544(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8575(17)
_cell_length_b                   10.3607(17)
_cell_length_c                   22.020(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2234.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7791
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.8592
_exptl_absorpt_correction_type   'Empirical Used SADABS'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0020P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0335
_refine_ls_wR_factor_ref         0.0353
_reflns_number_gt                1817
_reflns_number_total             2340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203956g.txt
_cod_data_source_block           1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7050909