#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180007 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/01/7030146.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_7030146
loop_
_publ_author_name
'Delgado, Patricia'
'González-Prieto, Rodrigo'
'Jiménez-Aparicio, Reyes'
'Perles, Josefina'
'Priego, José L'
'Torres, Rosario M.'
_publ_section_title
;
 Comparative study of different methods for the preparation of
 tetraamidato- and tetracarboxylatodiruthenium compounds. Structural and
 magnetic characterization.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11866
_journal_page_last               11874
_journal_paper_doi               10.1039/c2dt30939d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C32 H28 Cl O8 Ru2'
_chemical_formula_weight         778.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.604(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.433(2)
_cell_length_b                   10.1585(7)
_cell_length_c                   12.7102(8)
_cell_measurement_reflns_used    5193
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7957
_cell_measurement_theta_min      2.5688
_cell_volume                     3245.7(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14855
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.9588
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thin
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0308
_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)+(0.0386P)²+2.7316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                2880
_reflns_number_total             3953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30939d.txt
_cod_data_source_block           pdm80
_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/retrospective/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      C2/c
_cod_database_code               7030146
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.40112(13) -0.0690(3) 0.3766(3) 0.0410(7) Uani 1 1 d .
C2 C 0.34577(14) -0.1108(4) 0.3051(3) 0.0502(8) Uani 1 1 d .
C3 C 0.32090(17) -0.0690(4) 0.1935(4) 0.0709(12) Uani 1 1 d .
H3 H 0.3385 -0.0126 0.1627 0.085 Uiso 1 1 calc R
C4 C 0.26945(19) -0.1110(6) 0.1262(4) 0.0907(15) Uani 1 1 d .
H4 H 0.2526 -0.0800 0.0514 0.109 Uiso 1 1 calc R
C5 C 0.24303(17) -0.1971(6) 0.1681(4) 0.0885(15) Uani 1 1 d .
C6 C 0.26861(19) -0.2386(6) 0.2807(5) 0.0978(17) Uani 1 1 d .
H6 H 0.2515 -0.2963 0.3115 0.117 Uiso 1 1 calc R
C7 C 0.31922(16) -0.1955(5) 0.3477(4) 0.0757(13) Uani 1 1 d .
H7 H 0.3357 -0.2244 0.4232 0.091 Uiso 1 1 calc R
C8 C 0.18733(18) -0.2466(8) 0.0922(5) 0.139(3) Uani 1 1 d .
H8A H 0.1759 -0.2068 0.0176 0.208 Uiso 1 1 calc R
H8B H 0.1630 -0.2235 0.1265 0.208 Uiso 1 1 calc R
H8C H 0.1881 -0.3406 0.0848 0.208 Uiso 1 1 calc R
C9 C 0.46453(12) 0.2126(3) 0.5642(2) 0.0364(7) Uani 1 1 d .
C10 C 0.44291(12) 0.3292(3) 0.5986(2) 0.0384(7) Uani 1 1 d .
C11 C 0.44099(14) 0.4498(3) 0.5458(3) 0.0481(8) Uani 1 1 d .
H11 H 0.4543 0.4577 0.4893 0.058 Uiso 1 1 calc R
C12 C 0.41936(16) 0.5582(3) 0.5770(4) 0.0586(10) Uani 1 1 d .
H12 H 0.4190 0.6391 0.5424 0.070 Uiso 1 1 calc R
C13 C 0.39821(16) 0.5478(4) 0.6594(4) 0.0592(10) Uani 1 1 d .
C14 C 0.40027(17) 0.4262(4) 0.7116(4) 0.0622(10) Uani 1 1 d .
H14 H 0.3861 0.4173 0.7666 0.075 Uiso 1 1 calc R
C15 C 0.42300(14) 0.3190(3) 0.6825(3) 0.0513(8) Uani 1 1 d .
H15 H 0.4250 0.2391 0.7196 0.062 Uiso 1 1 calc R
C16 C 0.3734(2) 0.6651(4) 0.6921(5) 0.0882(15) Uani 1 1 d .
H16A H 0.3610 0.6395 0.7499 0.132 Uiso 1 1 calc R
H16B H 0.3440 0.6966 0.6257 0.132 Uiso 1 1 calc R
H16C H 0.3994 0.7337 0.7217 0.132 Uiso 1 1 calc R
O1 O 0.42531(9) 0.0018(2) 0.33086(17) 0.0426(5) Uani 1 1 d .
O2 O 0.57775(9) 0.1092(2) 0.51987(18) 0.0434(5) Uani 1 1 d .
O3 O 0.47572(9) 0.22007(19) 0.47613(17) 0.0412(5) Uani 1 1 d .
O4 O 0.52919(9) -0.1074(2) 0.37702(17) 0.0409(5) Uani 1 1 d .
Cl1 Cl 0.5000 0.18355(10) 0.2500 0.0465(3) Uani 1 2 d S
Ru1 Ru 0.501616(10) 0.05642(2) 0.423443(19) 0.03391(9) 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'
O O 0.0106 0.0060 '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
O1 C1 O2 123.4(3) . 5_656
O1 C1 C2 118.5(3) . .
O2 C1 C2 118.1(3) 5_656 .
C7 C2 C3 118.6(4) . .
C7 C2 C1 120.8(3) . .
C3 C2 C1 120.5(4) . .
C2 C3 C4 120.1(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 121.4(4) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 117.9(4) . .
C4 C5 C8 121.0(5) . .
C6 C5 C8 121.1(6) . .
C7 C6 C5 120.7(5) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C2 C7 C6 121.3(4) . .
C2 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O4 C9 O3 122.7(3) 5_656 .
O4 C9 C10 118.5(3) 5_656 .
O3 C9 C10 118.8(3) . .
C15 C10 C11 119.3(3) . .
C15 C10 C9 120.1(3) . .
C11 C10 C9 120.6(3) . .
C12 C11 C10 120.1(3) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 120.8(3) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C12 C13 C14 118.5(3) . .
C12 C13 C16 121.2(4) . .
C14 C13 C16 120.4(4) . .
C15 C14 C13 120.7(4) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C10 120.6(3) . .
C14 C15 H15 119.7 . .
C10 C15 H15 119.7 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C1 O1 Ru1 119.9(2) . .
C1 O2 Ru1 118.2(2) 5_656 .
C9 O3 Ru1 118.73(18) . .
C9 O4 Ru1 119.97(18) 5_656 .
Ru1 Cl1 Ru1 118.88(4) . 2_655
O4 Ru1 O3 177.92(8) . .
O4 Ru1 O1 91.46(9) . .
O3 Ru1 O1 89.96(9) . .
O4 Ru1 O2 88.79(9) . .
O3 Ru1 O2 89.75(9) . .
O1 Ru1 O2 178.47(8) . .
O4 Ru1 Ru1 88.99(6) . 5_656
O3 Ru1 Ru1 89.53(6) . 5_656
O1 Ru1 Ru1 88.50(6) . 5_656
O2 Ru1 Ru1 89.99(6) . 5_656
O4 Ru1 Cl1 92.52(6) . .
O3 Ru1 Cl1 89.03(6) . .
O1 Ru1 Cl1 88.87(6) . .
O2 Ru1 Cl1 92.63(6) . .
Ru1 Ru1 Cl1 177.005(18) 5_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.266(4) .
C1 O2 1.275(4) 5_656
C1 C2 1.485(5) .
C2 C7 1.371(5) .
C2 C3 1.372(5) .
C3 C4 1.392(6) .
C3 H3 0.9300 .
C4 C5 1.372(7) .
C4 H4 0.9300 .
C5 C6 1.384(7) .
C5 C8 1.529(6) .
C6 C7 1.378(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 O4 1.275(3) 5_656
C9 O3 1.276(3) .
C9 C10 1.468(4) .
C10 C15 1.383(4) .
C10 C11 1.387(4) .
C11 C12 1.382(5) .
C11 H11 0.9300 .
C12 C13 1.390(6) .
C12 H12 0.9300 .
C13 C14 1.392(5) .
C13 C16 1.511(5) .
C14 C15 1.377(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
O1 Ru1 2.025(2) .
O2 C1 1.274(4) 5_656
O2 Ru1 2.025(2) .
O3 Ru1 2.024(2) .
O4 C9 1.275(3) 5_656
O4 Ru1 2.011(2) .
Cl1 Ru1 2.5400(6) .
Cl1 Ru1 2.5400(6) 2_655
Ru1 Ru1 2.2906(5) 5_656
