#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/09/7050909.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7050909
loop_
_publ_author_name
'Das, Chayan'
'Kamar, Kunal K.'
'Ghosh, Amit K.'
'Majumdar, Partha'
'Hung, Chen-Hsuing'
'Goswami, Sreebrata'
_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/[σ²(Fo²)+(0.0020P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.41233(3) 0.51282(3) 0.188859(16) 0.03400(11) Uani 1 1 d . . .
Cl3 Cl 0.08331(11) 0.81467(9) -0.06191(5) 0.0556(3) Uani 1 1 d . . .
Cl4 Cl 0.36166(12) 0.05573(9) -0.05443(5) 0.0672(4) Uani 1 1 d . . .
N1 N 0.3344(3) 0.6875(3) 0.18214(15) 0.0363(9) Uani 1 1 d . . .
H1A H 0.3428 0.7395 0.2128 0.044 Uiso 1 1 calc R . .
N2 N 0.3386(3) 0.5191(3) 0.10089(13) 0.0291(8) Uani 1 1 d . . .
Cl1 Cl 0.48911(10) 0.53359(9) 0.29568(5) 0.0504(3) Uani 1 1 d . . .
Cl2 Cl 0.19764(10) 0.42983(9) 0.21184(5) 0.0464(3) Uani 1 1 d . . .
C1 C 0.2686(4) 0.7226(4) 0.1290(2) 0.0315(10) Uani 1 1 d . . .
C2 C 0.2027(4) 0.8430(4) 0.1153(2) 0.0426(12) Uani 1 1 d . . .
H2 H 0.1988 0.9046 0.1458 0.051 Uiso 1 1 calc R . .
C3 C 0.1463(4) 0.8667(4) 0.0580(2) 0.0453(12) Uani 1 1 d . . .
H3 H 0.1041 0.9457 0.0487 0.054 Uiso 1 1 calc R . .
C4 C 0.1503(4) 0.7724(4) 0.01163(19) 0.0386(11) Uani 1 1 d . . .
C5 C 0.2066(4) 0.6544(4) 0.0227(2) 0.0357(11) Uani 1 1 d . . .
H5 H 0.2038 0.5929 -0.0082 0.043 Uiso 1 1 calc R . .
C6 C 0.2694(4) 0.6266(4) 0.08182(19) 0.0303(10) Uani 1 1 d . . .
C7 C 0.3420(4) 0.4116(3) 0.06057(18) 0.0317(10) Uani 1 1 d . . .
C8 C 0.4660(4) 0.3689(3) 0.04394(18) 0.0368(11) Uani 1 1 d . . .
H8 H 0.5457 0.4142 0.0566 0.044 Uiso 1 1 calc R . .
C9 C 0.4713(4) 0.2590(4) 0.00865(19) 0.0416(12) Uani 1 1 d . . .
H9 H 0.5544 0.2302 -0.0024 0.050 Uiso 1 1 calc R . .
C10 C 0.3543(5) 0.1931(3) -0.00980(18) 0.0418(12) Uani 1 1 d . . .
C11 C 0.2310(4) 0.2345(4) 0.0060(2) 0.0551(14) Uani 1 1 d . . .
H11 H 0.1515 0.1892 -0.0071 0.066 Uiso 1 1 calc R . .
C12 C 0.2254(4) 0.3435(4) 0.0414(2) 0.0489(13) Uani 1 1 d . . .
H12 H 0.1419 0.3713 0.0524 0.059 Uiso 1 1 calc R . .
N3 N 0.5014(3) 0.3309(3) 0.18716(14) 0.0357(9) Uani 1 1 d . . .
N4 N 0.6083(3) 0.5580(3) 0.17443(14) 0.0366(9) Uani 1 1 d . . .
C13 C 0.4363(4) 0.2169(4) 0.18850(18) 0.0448(12) Uani 1 1 d . . .
H13 H 0.3425 0.2166 0.1904 0.054 Uiso 1 1 calc R . .
C14 C 0.5040(5) 0.1001(4) 0.18715(19) 0.0503(13) Uani 1 1 d . . .
H14 H 0.4564 0.0227 0.1876 0.060 Uiso 1 1 calc R . .
C15 C 0.6417(5) 0.1006(4) 0.18516(18) 0.0511(13) Uani 1 1 d . . .
H15 H 0.6891 0.0230 0.1850 0.061 Uiso 1 1 calc R . .
C16 C 0.7105(4) 0.2162(4) 0.18332(18) 0.0469(12) Uani 1 1 d . . .
H16 H 0.8045 0.2172 0.1821 0.056 Uiso 1 1 calc R . .
C17 C 0.6386(4) 0.3302(4) 0.18336(17) 0.0363(11) Uani 1 1 d . . .
C18 C 0.6981(4) 0.4582(4) 0.17617(17) 0.0390(11) Uani 1 1 d . . .
C19 C 0.8344(4) 0.4785(4) 0.16843(18) 0.0511(12) Uani 1 1 d . . .
H19 H 0.8946 0.4093 0.1695 0.061 Uiso 1 1 calc R . .
C20 C 0.8794(4) 0.6014(5) 0.1592(2) 0.0590(14) Uani 1 1 d . . .
H20 H 0.9706 0.6160 0.1543 0.071 Uiso 1 1 calc R . .
C21 C 0.7891(5) 0.7030(4) 0.15734(19) 0.0544(13) Uani 1 1 d . . .
H21 H 0.8177 0.7869 0.1507 0.065 Uiso 1 1 calc R . .
C22 C 0.6546(4) 0.6774(4) 0.16551(18) 0.0466(12) Uani 1 1 d . . .
H22 H 0.5937 0.7461 0.1648 0.056 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 78.49(13) . . ?
N1 Ru1 N4 98.35(12) . . ?
N2 Ru1 N4 95.03(11) . . ?
N1 Ru1 N3 174.11(13) . . ?
N2 Ru1 N3 96.89(12) . . ?
N4 Ru1 N3 78.28(13) . . ?
N1 Ru1 Cl2 89.96(8) . . ?
N2 Ru1 Cl2 89.09(8) . . ?
N4 Ru1 Cl2 171.31(10) . . ?
N3 Ru1 Cl2 93.65(10) . . ?
N1 Ru1 Cl1 93.91(10) . . ?
N2 Ru1 Cl1 172.40(9) . . ?
N4 Ru1 Cl1 86.21(9) . . ?
N3 Ru1 Cl1 90.70(9) . . ?
Cl2 Ru1 Cl1 90.73(4) . . ?
C1 N1 Ru1 117.9(3) . . ?
C6 N2 C7 119.9(3) . . ?
C6 N2 Ru1 116.5(2) . . ?
C7 N2 Ru1 123.2(2) . . ?
N1 C1 C2 126.4(4) . . ?
N1 C1 C6 114.0(4) . . ?
C2 C1 C6 119.6(4) . . ?
C3 C2 C1 119.3(4) . . ?
C2 C3 C4 120.6(4) . . ?
C5 C4 C3 122.5(4) . . ?
C5 C4 Cl3 120.1(3) . . ?
C3 C4 Cl3 117.4(3) . . ?
C4 C5 C6 118.7(4) . . ?
N2 C6 C5 127.7(4) . . ?
N2 C6 C1 113.0(4) . . ?
C5 C6 C1 119.3(4) . . ?
C12 C7 C8 119.1(3) . . ?
C12 C7 N2 121.0(4) . . ?
C8 C7 N2 119.8(4) . . ?
C9 C8 C7 120.1(4) . . ?
C10 C9 C8 119.7(4) . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 Cl4 119.5(3) . . ?
C11 C10 Cl4 119.7(4) . . ?
C10 C11 C12 119.6(4) . . ?
C7 C12 C11 120.7(4) . . ?
C13 N3 C17 118.4(3) . . ?
C13 N3 Ru1 126.2(3) . . ?
C17 N3 Ru1 115.4(3) . . ?
C22 N4 C18 118.3(3) . . ?
C22 N4 Ru1 125.2(3) . . ?
C18 N4 Ru1 116.4(3) . . ?
N3 C13 C14 122.3(4) . . ?
C15 C14 C13 118.9(4) . . ?
C14 C15 C16 119.9(4) . . ?
C15 C16 C17 119.3(4) . . ?
N3 C17 C16 121.3(4) . . ?
N3 C17 C18 114.4(4) . . ?
C16 C17 C18 124.2(4) . . ?
N4 C18 C19 121.1(4) . . ?
N4 C18 C17 115.1(4) . . ?
C19 C18 C17 123.7(4) . . ?
C20 C19 C18 119.5(4) . . ?
C19 C20 C21 119.7(4) . . ?
C20 C21 C22 118.4(4) . . ?
N4 C22 C21 122.9(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.965(3) . ?
Ru1 N2 1.991(3) . ?
Ru1 N4 2.047(3) . ?
Ru1 N3 2.082(3) . ?
Ru1 Cl2 2.3914(10) . ?
Ru1 Cl1 2.3971(12) . ?
Cl3 C4 1.734(4) . ?
Cl4 C10 1.735(4) . ?
N1 C1 1.324(4) . ?
N2 C6 1.348(4) . ?
N2 C7 1.427(4) . ?
C1 C2 1.422(5) . ?
C1 C6 1.438(5) . ?
C2 C3 1.343(5) . ?
C3 C4 1.417(5) . ?
C4 C5 1.353(4) . ?
C5 C6 1.406(5) . ?
C7 C12 1.373(5) . ?
C7 C8 1.388(4) . ?
C8 C9 1.383(4) . ?
C9 C10 1.362(5) . ?
C10 C11 1.371(5) . ?
C11 C12 1.377(5) . ?
N3 C13 1.346(4) . ?
N3 C17 1.364(4) . ?
N4 C22 1.341(4) . ?
N4 C18 1.359(4) . ?
C13 C14 1.384(4) . ?
C14 C15 1.363(5) . ?
C15 C16 1.380(5) . ?
C16 C17 1.378(5) . ?
C17 C18 1.466(5) . ?
C18 C19 1.389(5) . ?
C19 C20 1.371(5) . ?
C20 C21 1.377(5) . ?
C21 C22 1.383(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652849
