#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/00/7030030.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_7030030
loop_
_publ_author_name
'Pal, Amlan K.'
'Hanan, Garry S.'
_publ_section_title
;
 Stereoselective formation of a meso-diruthenium(ii,ii) complex and tuning
 the properties of its monoruthenium analogues.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6567
_journal_page_last               6577
_journal_paper_doi               10.1039/c4dt00112e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C18 H26 N8'
_chemical_formula_sum            'C18 H26 N8'
_chemical_formula_weight         354.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F 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            8
_cell_length_a                   16.2300(2)
_cell_length_b                   23.4755(4)
_cell_length_c                   8.97820(10)
_cell_measurement_reflns_used    7116
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.96
_cell_measurement_theta_min      5.94
_cell_volume                     3420.76(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10526
_diffrn_reflns_theta_full        72.23
_diffrn_reflns_theta_max         72.23
_diffrn_reflns_theta_min         5.94
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.8717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 2008)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       0.00074(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1668
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0330
_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)+(0.0692P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                1628
_reflns_number_total             1668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00112e2.cif
_cod_data_source_block           jana38
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     F2-2d
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7030030
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
N1 N 0.04141(7) 0.04218(5) 1.02107(13) 0.0294(3) Uani 1 1 d .
N2 N 0.08015(7) 0.08914(4) 0.80634(12) 0.0248(3) Uani 1 1 d .
N3 N 0.05958(7) 0.16104(4) 0.62994(12) 0.0272(3) Uani 1 1 d .
N4 N 0.07982(7) 0.06487(5) 0.55471(12) 0.0281(3) Uani 1 1 d .
C1 C 0.0000 0.0000 1.0848(2) 0.0319(4) Uani 1 2 d S
H1 H 0.0000 0.0000 1.1906 0.038 Uiso 1 2 calc SR
C2 C 0.03994(7) 0.04273(5) 0.87066(14) 0.0234(3) Uani 1 1 d .
C3 C 0.0000 0.0000 0.7888(2) 0.0253(4) Uani 1 2 d S
H3 H 0.0000 0.0000 0.6830 0.030 Uiso 1 2 calc SR
C4 C 0.10848(8) 0.13606(5) 0.90237(15) 0.0278(3) Uani 1 1 d .
H4A H 0.1613 0.1515 0.8646 0.033 Uiso 1 1 calc R
H4B H 0.1173 0.1221 1.0052 0.033 Uiso 1 1 calc R
C5 C 0.04309(8) 0.18209(5) 0.90129(16) 0.0316(3) Uani 1 1 d .
H5A H 0.0603 0.2143 0.9655 0.038 Uiso 1 1 calc R
H5B H -0.0095 0.1668 0.9401 0.038 Uiso 1 1 calc R
C6 C 0.03198(8) 0.20241(5) 0.74156(16) 0.0299(3) Uani 1 1 d .
H6A H -0.0270 0.2109 0.7245 0.036 Uiso 1 1 calc R
H6B H 0.0631 0.2383 0.7279 0.036 Uiso 1 1 calc R
C7 C 0.05509(9) 0.18221(5) 0.47656(16) 0.0320(3) Uani 1 1 d .
H7A H 0.0819 0.2200 0.4707 0.038 Uiso 1 1 calc R
H7B H -0.0034 0.1868 0.4475 0.038 Uiso 1 1 calc R
C8 C 0.09698(10) 0.14169(6) 0.36954(16) 0.0360(3) Uani 1 1 d .
H8A H 0.1575 0.1432 0.3834 0.043 Uiso 1 1 calc R
H8B H 0.0843 0.1526 0.2655 0.043 Uiso 1 1 calc R
C9 C 0.06555(9) 0.08195(6) 0.40089(16) 0.0310(3) Uani 1 1 d .
H9A H 0.0057 0.0804 0.3796 0.037 Uiso 1 1 calc R
H9B H 0.0935 0.0547 0.3335 0.037 Uiso 1 1 calc R
C10 C 0.07199(7) 0.10383(5) 0.65412(14) 0.0222(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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
C1 N1 C2 115.44(12) . .
C2 N2 C10 123.10(10) . .
C2 N2 C4 119.20(10) . .
C10 N2 C4 114.35(10) . .
C10 N3 C6 125.74(11) . .
C10 N3 C7 119.12(10) . .
C6 N3 C7 113.72(10) . .
C10 N4 C9 116.56(11) . .
N1 C1 N1 128.88(18) . 2
N1 C1 H1 115.6 . .
N1 C1 H1 115.6 2 .
N1 C2 N2 114.39(11) . .
N1 C2 C3 121.69(12) . .
N2 C2 C3 123.91(12) . .
C2 C3 C2 116.78(16) 2 .
C2 C3 H3 121.6 2 .
C2 C3 H3 121.6 . .
N2 C4 C5 108.13(10) . .
N2 C4 H4A 110.1 . .
C5 C4 H4A 110.1 . .
N2 C4 H4B 110.1 . .
C5 C4 H4B 110.1 . .
H4A C4 H4B 108.4 . .
C4 C5 C6 108.22(11) . .
C4 C5 H5A 110.1 . .
C6 C5 H5A 110.1 . .
C4 C5 H5B 110.1 . .
C6 C5 H5B 110.1 . .
H5A C5 H5B 108.4 . .
N3 C6 C5 113.59(10) . .
N3 C6 H6A 108.8 . .
C5 C6 H6A 108.8 . .
N3 C6 H6B 108.8 . .
C5 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
N3 C7 C8 111.16(11) . .
N3 C7 H7A 109.4 . .
C8 C7 H7A 109.4 . .
N3 C7 H7B 109.4 . .
C8 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C7 C8 C9 108.17(12) . .
C7 C8 H8A 110.1 . .
C9 C8 H8A 110.1 . .
C7 C8 H8B 110.1 . .
C9 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
N4 C9 C8 112.12(12) . .
N4 C9 H9A 109.2 . .
C8 C9 H9A 109.2 . .
N4 C9 H9B 109.2 . .
C8 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
N4 C10 N3 126.89(12) . .
N4 C10 N2 119.22(11) . .
N3 C10 N2 113.82(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.3266(14) .
N1 C2 1.3507(16) .
N2 C2 1.3952(15) .
N2 C10 1.4157(16) .
N2 C4 1.4724(14) .
N3 C10 1.3752(15) .
N3 C6 1.4658(16) .
N3 C7 1.4659(17) .
N4 C10 1.2842(16) .
N4 C9 1.4566(18) .
C1 N1 1.3266(14) 2
C1 H1 0.9500 .
C2 C3 1.4023(14) .
C3 C2 1.4022(14) 2
C3 H3 0.9500 .
C4 C5 1.5147(17) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.522(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.5134(19) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.5186(18) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C2 N1 C1 N1 1.27(7) 2
C1 N1 C2 N2 176.73(8) .
C1 N1 C2 C3 -2.54(15) .
C10 N2 C2 N1 -167.07(11) .
C4 N2 C2 N1 -8.93(15) .
C10 N2 C2 C3 12.19(16) .
C4 N2 C2 C3 170.33(9) .
N1 C2 C3 C2 1.35(8) 2
N2 C2 C3 C2 -177.86(12) 2
C2 N2 C4 C5 -95.55(13) .
C10 N2 C4 C5 64.43(14) .
N2 C4 C5 C6 -59.99(13) .
C10 N3 C6 C5 18.39(17) .
C7 N3 C6 C5 -175.41(10) .
C4 C5 C6 N3 21.89(14) .
C10 N3 C7 C8 -22.05(16) .
C6 N3 C7 C8 170.75(11) .
N3 C7 C8 C9 48.84(16) .
C10 N4 C9 C8 36.75(18) .
C7 C8 C9 N4 -57.35(16) .
C9 N4 C10 N3 -6.92(19) .
C9 N4 C10 N2 176.20(11) .
C6 N3 C10 N4 164.89(12) .
C7 N3 C10 N4 -0.64(19) .
C6 N3 C10 N2 -18.08(17) .
C7 N3 C10 N2 176.39(11) .
C2 N2 C10 N4 -48.04(16) .
C4 N2 C10 N4 152.86(11) .
C2 N2 C10 N3 134.68(11) .
C4 N2 C10 N3 -24.42(15) .
