#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:56:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179996 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/90/7029025.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_7029025
loop_
_publ_author_name
'Delgado-Martínez, Patricia'
'González-Prieto, Rodrigo'
'Gómez-García, Carlos J'
'Jiménez-Aparicio, Reyes'
'Priego, José L'
'Torres, M. Rosario'
_publ_section_title
;
 Structural, magnetic and electrical properties of one-dimensional
 tetraamidatodiruthenium compounds.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3227
_journal_page_last               3237
_journal_paper_doi               10.1039/c3dt52727a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C32 H32 Br N4 O4 Ru2'
_chemical_formula_weight         818.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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            2
_cell_length_a                   14.203(2)
_cell_length_b                   14.203(2)
_cell_length_c                   7.6293(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1539.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6945
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.8543
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.929
_refine_diff_density_min         -2.016
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+8.6699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                829
_reflns_number_total             916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52727a.txt
_cod_data_source_block           pdm142
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/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_cell_volume        1539.1(4)
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7029025
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
Br1 Br 1.0000 1.0000 0.0000 0.0449(3) Uani 1 8 d S . .
Ru1 Ru 1.0000 1.0000 0.34938(7) 0.0249(2) Uani 1 4 d S . .
C1 C 0.8289(3) 0.9203(3) 0.5000 0.0309(10) Uani 1 2 d S . .
C2 C 0.7366(4) 0.8700(4) 0.5000 0.0394(12) Uani 1 2 d S A .
C3 C 0.7341(4) 0.7721(4) 0.5000 0.0450(14) Uani 1 2 d S . .
C4 C 0.6474(5) 0.7272(5) 0.5000 0.0599(18) Uani 1 2 d S A .
H4 H 0.6454 0.6618 0.5000 0.072 Uiso 1 2 calc SR . .
C5 C 0.5647(5) 0.7769(6) 0.5000 0.079(3) Uani 1 2 d S . .
H5 H 0.5073 0.7455 0.5000 0.095 Uiso 1 2 calc SR A .
C6 C 0.5678(5) 0.8732(6) 0.5000 0.099(3) Uani 1 2 d S A .
H6 H 0.5121 0.9076 0.5000 0.119 Uiso 1 2 calc SR . .
C7 C 0.6537(5) 0.9197(6) 0.5000 0.099(3) Uani 1 2 d S . .
H7 H 0.6552 0.9852 0.5000 0.119 Uiso 1 2 calc SR A .
C8 C 0.8238(5) 0.7150(5) 0.5000 0.075(3) Uani 1 2 d S A .
H8A H 0.8706 0.7465 0.4306 0.112 Uiso 0.50 1 calc PR . .
H8B H 0.8116 0.6539 0.4513 0.112 Uiso 0.50 1 calc PR . .
H8C H 0.8462 0.7083 0.6180 0.112 Uiso 0.50 1 calc PR . .
N1 N 0.8685(2) 0.9410(2) 0.3533(3) 0.0344(6) Uani 0.50 1 d P A 1
H1 H 0.8395 0.9300 0.2564 0.041 Uiso 0.50 1 calc PR A 1
O1 O 0.8685(2) 0.9410(2) 0.3533(3) 0.0344(6) Uani 0.50 1 d P A 2
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'
O O 0.0106 0.0060 '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'
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
Ru1 Br1 Ru1 180.0 . 9_775
O1 Ru1 N1 0.00(16) 3_755 3_755
O1 Ru1 N1 89.987(3) 3_755 .
N1 Ru1 N1 89.987(3) 3_755 .
O1 Ru1 O1 89.987(4) 3_755 2_775
N1 Ru1 O1 89.987(4) 3_755 2_775
N1 Ru1 O1 178.34(15) . 2_775
O1 Ru1 N1 89.987(4) 3_755 2_775
N1 Ru1 N1 89.987(4) 3_755 2_775
N1 Ru1 N1 178.34(15) . 2_775
O1 Ru1 N1 0.0(2) 2_775 2_775
O1 Ru1 O1 178.34(15) 3_755 4_575
N1 Ru1 O1 178.34(15) 3_755 4_575
N1 Ru1 O1 89.988(3) . 4_575
O1 Ru1 O1 89.990(3) 2_775 4_575
N1 Ru1 O1 89.990(3) 2_775 4_575
O1 Ru1 N1 178.34(15) 3_755 4_575
N1 Ru1 N1 178.34(15) 3_755 4_575
N1 Ru1 N1 89.988(3) . 4_575
O1 Ru1 N1 89.990(3) 2_775 4_575
N1 Ru1 N1 89.990(3) 2_775 4_575
O1 Ru1 N1 0.0(2) 4_575 4_575
O1 Ru1 Ru1 89.17(7) 3_755 9_776
N1 Ru1 Ru1 89.17(7) 3_755 9_776
N1 Ru1 Ru1 89.17(7) . 9_776
O1 Ru1 Ru1 89.17(7) 2_775 9_776
N1 Ru1 Ru1 89.17(7) 2_775 9_776
O1 Ru1 Ru1 89.17(7) 4_575 9_776
N1 Ru1 Ru1 89.17(7) 4_575 9_776
O1 Ru1 Br1 90.83(7) 3_755 .
N1 Ru1 Br1 90.83(7) 3_755 .
N1 Ru1 Br1 90.83(7) . .
O1 Ru1 Br1 90.83(7) 2_775 .
N1 Ru1 Br1 90.83(7) 2_775 .
O1 Ru1 Br1 90.83(7) 4_575 .
N1 Ru1 Br1 90.83(7) 4_575 .
Ru1 Ru1 Br1 180.0 9_776 .
O1 C1 N1 0.00(12) 10_556 10_556
O1 C1 N1 121.0(4) 10_556 .
N1 C1 N1 121.0(4) 10_556 .
O1 C1 C2 119.5(2) 10_556 .
N1 C1 C2 119.5(2) 10_556 .
N1 C1 C2 119.5(2) . .
C7 C2 C3 119.5(6) . .
C7 C2 C1 120.5(5) . .
C3 C2 C1 120.0(5) . .
C2 C3 C4 118.8(6) . .
C2 C3 C8 121.0(5) . .
C4 C3 C8 120.1(6) . .
C5 C4 C3 121.7(6) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C6 C5 C4 119.2(7) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C5 C6 C7 120.2(7) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C2 C7 C6 120.7(7) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C1 N1 Ru1 120.3(3) . .
C1 N1 H1 119.9 . .
Ru1 N1 H1 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Ru1 2.6655(7) .
Br1 Ru1 2.6655(7) 9_775
Ru1 O1 2.048(3) 3_755
Ru1 N1 2.048(3) 3_755
Ru1 N1 2.048(3) .
Ru1 O1 2.048(3) 2_775
Ru1 N1 2.048(3) 2_775
Ru1 O1 2.048(3) 4_575
Ru1 N1 2.048(3) 4_575
Ru1 Ru1 2.2983(11) 9_776
C1 O1 1.286(4) 10_556
C1 N1 1.286(4) 10_556
C1 N1 1.286(4) .
C1 C2 1.493(7) .
C2 C7 1.373(9) .
C2 C3 1.392(8) .
C3 C4 1.387(9) .
C3 C8 1.509(9) .
C4 C5 1.370(11) .
C4 H4 0.9300 .
C5 C6 1.369(11) .
C5 H5 0.9300 .
C6 C7 1.388(10) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
N1 H1 0.8600 .
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_1
_geom_torsion_site_symmetry_4
Ru1 Br1 Ru1 O1 64(6) 9_775 3_755
Ru1 Br1 Ru1 N1 64(6) 9_775 3_755
Ru1 Br1 Ru1 N1 -26(6) 9_775 .
Ru1 Br1 Ru1 O1 154(6) 9_775 2_775
Ru1 Br1 Ru1 N1 154(6) 9_775 2_775
Ru1 Br1 Ru1 O1 -116(6) 9_775 4_575
Ru1 Br1 Ru1 N1 -116(6) 9_775 4_575
Ru1 Br1 Ru1 Ru1 2(3) 9_775 9_776
O1 C1 C2 C7 90.5(4) 10_556 .
N1 C1 C2 C7 90.5(4) 10_556 .
N1 C1 C2 C7 -90.5(4) . .
O1 C1 C2 C3 -89.5(4) 10_556 .
N1 C1 C2 C3 -89.5(4) 10_556 .
N1 C1 C2 C3 89.5(4) . .
C7 C2 C3 C4 0.0 . .
C1 C2 C3 C4 180.0 . .
C7 C2 C3 C8 180.0 . .
C1 C2 C3 C8 0.0 . .
C2 C3 C4 C5 0.0 . .
C8 C3 C4 C5 180.0 . .
C3 C4 C5 C6 0.0 . .
C4 C5 C6 C7 0.0 . .
C3 C2 C7 C6 0.0 . .
C1 C2 C7 C6 180.0 . .
C5 C6 C7 C2 0.0 . .
O1 C1 N1 Ru1 4.0(7) 10_556 .
N1 C1 N1 Ru1 4.0(7) 10_556 .
C2 C1 N1 Ru1 -174.9(3) . .
O1 Ru1 N1 C1 87.2(3) 3_755 .
N1 Ru1 N1 C1 87.2(3) 3_755 .
O1 Ru1 N1 C1 -1.9(3) 2_775 .
N1 Ru1 N1 C1 -1.9(3) 2_775 .
O1 Ru1 N1 C1 -91.2(3) 4_575 .
N1 Ru1 N1 C1 -91.2(3) 4_575 .
Ru1 Ru1 N1 C1 -2.0(3) 9_776 .
Br1 Ru1 N1 C1 178.0(3) . .
