#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:56:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179996 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/90/7029030.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_7029030
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 I N4 O4 Ru2'
_chemical_formula_weight         865.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 110.823(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.470(4)
_cell_length_b                   18.229(6)
_cell_length_c                   15.637(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3589(2)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.1222
_diffrn_reflns_av_sigmaI/netI    0.1329
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9904
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.8453
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.804
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1103P)²+121.6602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2959
_reflns_number_gt                1540
_reflns_number_total             3143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52727a.txt
_cod_data_source_block           pdm355
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      I2/a
_cod_database_code               7029030
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
C1 C 0.1314(14) 0.1123(10) 0.0695(12) 0.047(4) Uani 1 1 d .
C2 C 0.2013(14) 0.1770(9) 0.1038(13) 0.049(5) Uani 1 1 d .
C3 C 0.1609(17) 0.2441(11) 0.1173(18) 0.078(7) Uani 1 1 d .
H3 H 0.0885 0.2487 0.1060 0.094 Uiso 1 1 calc R
C4 C 0.224(2) 0.3022(11) 0.1464(17) 0.081(7) Uani 1 1 d .
H4 H 0.1942 0.3459 0.1566 0.097 Uiso 1 1 calc R
C5 C 0.333(2) 0.3005(13) 0.1624(17) 0.079(7) Uani 1 1 d .
C6 C 0.3755(16) 0.2336(12) 0.1521(16) 0.074(7) Uani 1 1 d .
H6 H 0.4481 0.2289 0.1653 0.089 Uiso 1 1 calc R
C7 C 0.3089(15) 0.1732(12) 0.1218(16) 0.068(6) Uani 1 1 d .
H7 H 0.3382 0.1287 0.1136 0.082 Uiso 1 1 calc R
C8 C 0.403(2) 0.3658(14) 0.198(2) 0.126(12) Uani 1 1 d .
H8A H 0.4392 0.3608 0.2629 0.189 Uiso 1 1 calc R
H8B H 0.3605 0.4095 0.1857 0.189 Uiso 1 1 calc R
H8C H 0.4543 0.3691 0.1685 0.189 Uiso 1 1 calc R
C9 C 0.0262(15) -0.0447(10) 0.1683(15) 0.053(5) Uani 1 1 d .
C10 C 0.0396(13) -0.0703(9) 0.2646(9) 0.073(6) Uani 1 1 d G
C11 C -0.0222(12) -0.0388(8) 0.3095(13) 0.081(7) Uani 1 1 d G
H11 H -0.0699 -0.0016 0.2814 0.097 Uiso 1 1 calc R
C12 C -0.0127(16) -0.0629(12) 0.3964(13) 0.106(10) Uani 1 1 d G
H12 H -0.0540 -0.0418 0.4265 0.128 Uiso 1 1 calc R
C13 C 0.0586(18) -0.1185(13) 0.4384(10) 0.124(12) Uani 1 1 d G
C14 C 0.1203(16) -0.1500(11) 0.3934(14) 0.163(17) Uani 1 1 d G
H14 H 0.1680 -0.1873 0.4215 0.195 Uiso 1 1 calc R
C15 C 0.1109(14) -0.1259(11) 0.3065(13) 0.127(12) Uani 1 1 d G
H15 H 0.1522 -0.1470 0.2765 0.153 Uiso 1 1 calc R
C16 C 0.084(3) -0.150(3) 0.536(2) 0.20(2) Uani 1 1 d .
H16A H 0.0883 -0.2023 0.5337 0.307 Uiso 1 1 calc R
H16B H 0.0298 -0.1357 0.5584 0.307 Uiso 1 1 calc R
H16C H 0.1515 -0.1306 0.5751 0.307 Uiso 1 1 calc R
I1 I -0.2500 0.12912(12) 0.0000 0.0848(9) Uani 1 2 d S
O1 O 0.1686(10) 0.0497(7) 0.0538(10) 0.065(4) Uani 1 1 d .
N2 N 0.0856(12) -0.0687(8) 0.1289(10) 0.051(4) Uani 1 1 d .
H2 H 0.1344 -0.0998 0.1568 0.061 Uiso 1 1 calc R
N1 N 0.0327(10) 0.1207(6) 0.0501(8) 0.033(3) Uani 1 1 d .
H1 H 0.0086 0.1626 0.0588 0.040 Uiso 1 1 calc R
O2 O -0.0495(11) 0.0001(8) 0.1297(10) 0.068(4) Uani 1 1 d .
Ru1 Ru -0.07003(11) 0.03628(7) -0.00155(11) 0.0447(5) 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 0.0033 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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N1 C1 O1 120.2(16) . .
N1 C1 C2 118.0(16) . .
O1 C1 C2 121.7(16) . .
C3 C2 C7 117.1(17) . .
C3 C2 C1 121.5(17) . .
C7 C2 C1 121.4(17) . .
C4 C3 C2 121(2) . .
C3 C4 C5 123(2) . .
C6 C5 C4 116.7(18) . .
C6 C5 C8 121(2) . .
C4 C5 C8 122(2) . .
C7 C6 C5 119.8(19) . .
C6 C7 C2 122.3(19) . .
N2 C9 O2 122.3(19) . .
N2 C9 C10 120.5(17) . .
O2 C9 C10 117.2(18) . .
C11 C10 C15 120.0 . .
C11 C10 C9 119.4(14) . .
C15 C10 C9 120.6(14) . .
C10 C11 C12 120.0 . .
C11 C12 C13 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 C16 112(2) . .
C12 C13 C16 128(2) . .
C13 C14 C15 120.0 . .
C14 C15 C10 120.0 . .
Ru1 I1 Ru1 110.35(8) 2_455 .
C1 O1 Ru1 120.7(11) . 5
C9 N2 Ru1 121.6(14) . 5
C1 N1 Ru1 120.9(11) . .
C9 O2 Ru1 118.2(13) . .
N2 Ru1 O1 90.3(6) 5 5
N2 Ru1 N1 89.3(5) 5 .
O1 Ru1 N1 178.1(5) 5 .
N2 Ru1 O2 177.9(6) 5 .
O1 Ru1 O2 89.5(6) 5 .
N1 Ru1 O2 90.9(5) . .
N2 Ru1 Ru1 89.2(5) 5 5
O1 Ru1 Ru1 88.8(4) 5 5
N1 Ru1 Ru1 89.4(3) . 5
O2 Ru1 Ru1 88.7(4) . 5
N2 Ru1 I1 92.4(5) 5 .
O1 Ru1 I1 91.4(3) 5 .
N1 Ru1 I1 90.5(3) . .
O2 Ru1 I1 89.7(4) . .
Ru1 Ru1 I1 178.37(11) 5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.26(2) .
C1 O1 1.30(2) .
C1 C2 1.49(2) .
C2 C3 1.39(3) .
C2 C7 1.38(2) .
C3 C4 1.33(3) .
C4 C5 1.40(3) .
C5 C6 1.38(3) .
C5 C8 1.50(3) .
C6 C7 1.39(3) .
C9 N2 1.25(2) .
C9 O2 1.28(2) .
C9 C10 1.52(2) .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C13 C16 1.54(3) .
C14 C15 1.3900 .
I1 Ru1 2.9636(19) 2_455
I1 Ru1 2.9636(19) .
O1 Ru1 2.029(12) 5
N2 Ru1 2.015(15) 5
N1 Ru1 2.034(12) .
O2 Ru1 2.078(15) .
Ru1 N2 2.015(15) 5
Ru1 O1 2.029(12) 5
Ru1 Ru1 2.290(3) 5
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
N1 C1 C2 C3 2(3) . .
O1 C1 C2 C3 178(2) . .
N1 C1 C2 C7 -176.6(19) . .
O1 C1 C2 C7 -1(3) . .
C7 C2 C3 C4 0(4) . .
C1 C2 C3 C4 -179(2) . .
C2 C3 C4 C5 2(4) . .
C3 C4 C5 C6 -4(4) . .
C3 C4 C5 C8 -178(3) . .
C4 C5 C6 C7 4(4) . .
C8 C5 C6 C7 178(2) . .
C5 C6 C7 C2 -2(4) . .
C3 C2 C7 C6 0(3) . .
C1 C2 C7 C6 179(2) . .
N2 C9 C10 C11 175.3(14) . .
O2 C9 C10 C11 -7(2) . .
N2 C9 C10 C15 -6(2) . .
O2 C9 C10 C15 171.7(13) . .
C15 C10 C11 C12 0.0 . .
C9 C10 C11 C12 178.4(15) . .
C10 C11 C12 C13 0.0 . .
C11 C12 C13 C14 0.0 . .
C11 C12 C13 C16 177(3) . .
C12 C13 C14 C15 0.0 . .
C16 C13 C14 C15 -177(2) . .
C13 C14 C15 C10 0.0 . .
C11 C10 C15 C14 0.0 . .
C9 C10 C15 C14 -178.4(15) . .
N1 C1 O1 Ru1 -2(2) . 5
C2 C1 O1 Ru1 -177.2(13) . 5
O2 C9 N2 Ru1 2(2) . 5
C10 C9 N2 Ru1 179.8(11) . 5
O1 C1 N1 Ru1 2(2) . .
C2 C1 N1 Ru1 177.8(12) . .
N2 C9 O2 Ru1 -2(2) . .
C10 C9 O2 Ru1 180.0(11) . .
C1 N1 Ru1 N2 -90.7(14) . 5
C1 N1 Ru1 O1 -13(18) . 5
C1 N1 Ru1 O2 87.1(14) . .
C1 N1 Ru1 Ru1 -1.5(13) . 5
C1 N1 Ru1 I1 176.9(13) . .
C9 O2 Ru1 N2 6(15) . 5
C9 O2 Ru1 O1 89.9(13) . 5
C9 O2 Ru1 N1 -88.2(13) . .
C9 O2 Ru1 Ru1 1.2(12) . 5
C9 O2 Ru1 I1 -178.7(12) . .
Ru1 I1 Ru1 N2 112.8(4) 2_455 5
Ru1 I1 Ru1 O1 22.4(4) 2_455 5
Ru1 I1 Ru1 N1 -157.9(4) 2_455 .
Ru1 I1 Ru1 O2 -67.1(4) 2_455 .
Ru1 I1 Ru1 Ru1 -74(3) 2_455 5
