#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/73/2237340.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2237340
loop_
_publ_author_name
'Wu, Xiu-Li'
'Ye, Ru-Fei'
'Jia, Ai-Quan'
'Chen, Qun'
'Zhang, Qian-Feng'
_publ_section_title
;
 trans-Dibromidotetrakis(pyridine-κN)ruthenium(II)
;
_journal_coeditor_code           HY2613
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m105
_journal_paper_doi               10.1107/S1600536813000871
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ru Br2 (C5 H5 N)4]'
_chemical_formula_moiety         'C20 H20 Br2 N4 Ru'
_chemical_formula_sum            'C20 H20 Br2 N4 Ru'
_chemical_formula_weight         577.29
_chemical_name_systematic
;
trans-Dibromidotetrakis(pyridine-κN)ruthenium(II)
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                   16.830(4)
_cell_length_b                   22.032(5)
_cell_length_c                   23.221(5)
_cell_measurement_reflns_used    2149
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.15
_cell_volume                     8610(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω 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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13382
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    4.452
_exptl_absorpt_correction_T_max  0.5953
_exptl_absorpt_correction_T_min  0.4408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0251
_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/[σ²(Fo²)+(0.0292P)²+11.6805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                1631
_reflns_number_total             2430
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2613.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2237340
_cod_database_fobs_code          2237340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ru Ru1 0.1250 0.1250 0.1250 0.03562(11) Uani d S 1 4
Ru Ru2 0.6250 0.1250 0.1250 0.03634(11) Uani d S 1 4
Br Br1 0.1250 0.009537(19) 0.1250 0.05758(14) Uani d S 1 2
Br Br2 0.6250 0.1250 0.015713(18) 0.06143(15) Uani d S 1 2
N N1 0.03782(12) 0.12460(9) 0.18885(9) 0.0409(5) Uani d . 1 1
N N2 0.71241(13) 0.19195(10) 0.12552(9) 0.0428(5) Uani d . 1 1
C C1 -0.02375(16) 0.08600(14) 0.18763(12) 0.0513(7) Uani d . 1 1
H H1 -0.0280 0.0594 0.1567 0.062 Uiso calc R 1 1
C C2 -0.08052(18) 0.08388(16) 0.22953(14) 0.0643(9) Uani d . 1 1
H H2 -0.1223 0.0564 0.2268 0.077 Uiso calc R 1 1
C C3 -0.0757(2) 0.12230(16) 0.27562(15) 0.0664(9) Uani d . 1 1
H H3 -0.1137 0.1216 0.3047 0.080 Uiso calc R 1 1
C C4 -0.01284(18) 0.16198(15) 0.27768(13) 0.0565(8) Uani d . 1 1
H H4 -0.0077 0.1887 0.3084 0.068 Uiso calc R 1 1
C C5 0.04201(16) 0.16198(13) 0.23442(11) 0.0463(6) Uani d . 1 1
H H5 0.0842 0.1891 0.2366 0.056 Uiso calc R 1 1
C C6 0.77437(16) 0.19016(13) 0.16161(13) 0.0513(7) Uani d . 1 1
H H6 0.7783 0.1577 0.1870 0.062 Uiso calc R 1 1
C C7 0.83202(18) 0.23371(16) 0.16297(15) 0.0655(9) Uani d . 1 1
H H7 0.8740 0.2304 0.1888 0.079 Uiso calc R 1 1
C C8 0.8280(2) 0.28178(15) 0.12661(16) 0.0721(10) Uani d . 1 1
H H8 0.8670 0.3117 0.1269 0.086 Uiso calc R 1 1
C C9 0.76494(19) 0.28493(15) 0.08948(16) 0.0656(9) Uani d . 1 1
H H9 0.7601 0.3175 0.0642 0.079 Uiso calc R 1 1
C C10 0.70898(16) 0.23981(13) 0.08982(13) 0.0509(7) Uani d . 1 1
H H10 0.6667 0.2424 0.0642 0.061 Uiso calc R 1 1
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Ru1 N1 8_544 14_445 179.52(12)
N1 Ru1 N1 8_544 . 90.60(12)
N1 Ru1 N1 14_445 . 89.40(12)
N1 Ru1 N1 8_544 11_454 89.40(12)
N1 Ru1 N1 14_445 11_454 90.60(12)
N1 Ru1 N1 . 11_454 179.52(12)
N1 Ru1 Br1 8_544 . 90.24(6)
N1 Ru1 Br1 14_445 . 90.24(6)
N1 Ru1 Br1 . . 89.76(6)
N1 Ru1 Br1 11_454 . 89.76(6)
N1 Ru1 Br1 8_544 14_445 89.76(6)
N1 Ru1 Br1 14_445 14_445 89.76(6)
N1 Ru1 Br1 . 14_445 90.24(6)
N1 Ru1 Br1 11_454 14_445 90.24(6)
Br1 Ru1 Br1 . 14_445 180.0
N2 Ru2 N2 14_545 . 179.34(11)
N2 Ru2 N2 14_545 8_544 89.84(12)
N2 Ru2 N2 . 8_544 90.16(12)
N2 Ru2 N2 14_545 11_554 90.16(12)
N2 Ru2 N2 . 11_554 89.84(12)
N2 Ru2 N2 8_544 11_554 179.34(11)
N2 Ru2 Br2 14_545 . 90.33(6)
N2 Ru2 Br2 . . 90.33(6)
N2 Ru2 Br2 8_544 . 89.67(6)
N2 Ru2 Br2 11_554 . 89.67(6)
N2 Ru2 Br2 14_545 11_554 89.67(6)
N2 Ru2 Br2 . 11_554 89.67(6)
N2 Ru2 Br2 8_544 11_554 90.33(6)
N2 Ru2 Br2 11_554 11_554 90.33(6)
Br2 Ru2 Br2 . 11_554 180.0
C1 N1 C5 . . 116.5(2)
C1 N1 Ru1 . . 122.09(18)
C5 N1 Ru1 . . 121.38(17)
C6 N2 C10 . . 116.3(2)
C6 N2 Ru2 . . 122.20(18)
C10 N2 Ru2 . . 121.48(18)
N1 C1 C2 . . 123.2(3)
N1 C1 H1 . . 118.4
C2 C1 H1 . . 118.4
C1 C2 C3 . . 119.7(3)
C1 C2 H2 . . 120.2
C3 C2 H2 . . 120.2
C2 C3 C4 . . 117.9(3)
C2 C3 H3 . . 121.1
C4 C3 H3 . . 121.1
C5 C4 C3 . . 119.7(3)
C5 C4 H4 . . 120.2
C3 C4 H4 . . 120.2
N1 C5 C4 . . 123.0(3)
N1 C5 H5 . . 118.5
C4 C5 H5 . . 118.5
N2 C6 C7 . . 123.2(3)
N2 C6 H6 . . 118.4
C7 C6 H6 . . 118.4
C8 C7 C6 . . 120.0(3)
C8 C7 H7 . . 120.0
C6 C7 H7 . . 120.0
C7 C8 C9 . . 118.0(3)
C7 C8 H8 . . 121.0
C9 C8 H8 . . 121.0
C10 C9 C8 . . 119.5(3)
C10 C9 H9 . . 120.2
C8 C9 H9 . . 120.2
N2 C10 C9 . . 123.0(3)
N2 C10 H10 . . 118.5
C9 C10 H10 . . 118.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N1 8_544 2.086(2) ?
Ru1 N1 14_445 2.086(2) ?
Ru1 N1 . 2.086(2) y
Ru1 N1 11_454 2.086(2) ?
Ru1 Br1 . 2.5439(7) y
Ru1 Br1 14_445 2.5439(7) ?
Ru2 N2 14_545 2.083(2) ?
Ru2 N2 . 2.083(2) y
Ru2 N2 8_544 2.083(2) ?
Ru2 N2 11_554 2.083(2) ?
Ru2 Br2 . 2.5378(7) y
Ru2 Br2 11_554 2.5378(7) ?
N1 C1 . 1.341(3) ?
N1 C5 . 1.343(3) ?
N2 C6 . 1.339(3) ?
N2 C10 . 1.342(3) ?
C1 C2 . 1.365(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.367(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.373(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.364(4) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.365(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.356(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.370(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.369(4) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
