#------------------------------------------------------------------------------
#$Date: 2019-12-09 10:44:24 +0200 (Mon, 09 Dec 2019) $
#$Revision: 244950 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556464.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_1556464
loop_
_publ_author_name
'Delgado-Martinez, P.'
'Elvira-Bravo, A.'
'Gonzalez-Prieto, R.'
'Priego, J.L.'
'Jimenez-Aparicio, R.'
'Torres, M.R.'
_publ_section_title
;
 Synthesis of Ru2Br(mu-O2CC6H4-R)4 (R = o-Me, m-Me, p-Me) Using Microwave
 Activation: Structural and Magnetic Properties
;
_journal_name_full               Inorganics
_journal_page_first              524
_journal_page_last               536
_journal_paper_doi               10.3390/inorganics2030524
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C32 H28 Br O8 Ru2'
_chemical_formula_weight         822.59
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.175(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.789(3)
_cell_length_b                   13.5370(16)
_cell_length_c                   13.1826(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3166.9(8)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12890
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_T_max  0.6995
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0266
_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)+(0.0550P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                2608
_reflns_number_total             3105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cif-compound_1.cif
_cod_data_source_block           AEB10-ABS
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1556464
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.5000 0.35557(3) 0.7500 0.03077(13) Uani 1 2 d S . .
C1 C 0.63734(17) 0.5587(2) 0.6090(3) 0.0285(7) Uani 1 1 d . . .
C2 C 0.71299(17) 0.5974(2) 0.6731(3) 0.0293(7) Uani 1 1 d . . .
C3 C 0.75060(19) 0.5685(3) 0.7798(3) 0.0372(8) Uani 1 1 d . . .
C4 C 0.8195(2) 0.6143(3) 0.8317(3) 0.0492(10) Uani 1 1 d . . .
H4 H 0.8454 0.5975 0.9026 0.059 Uiso 1 1 calc R . .
C5 C 0.8507(2) 0.6829(3) 0.7827(3) 0.0523(10) Uani 1 1 d . . .
H5 H 0.8966 0.7120 0.8206 0.063 Uiso 1 1 calc R . .
C6 C 0.8144(2) 0.7090(3) 0.6775(3) 0.0511(10) Uani 1 1 d . . .
H6 H 0.8357 0.7548 0.6434 0.061 Uiso 1 1 calc R . .
C7 C 0.7455(2) 0.6660(3) 0.6231(3) 0.0440(9) Uani 1 1 d . . .
H7 H 0.7206 0.6833 0.5519 0.053 Uiso 1 1 calc R . .
C8 C 0.7228(2) 0.4915(3) 0.8402(3) 0.0609(12) Uani 1 1 d . . .
H8A H 0.6766 0.5135 0.8491 0.091 Uiso 1 1 calc R . .
H8B H 0.7600 0.4812 0.9095 0.091 Uiso 1 1 calc R . .
H8C H 0.7141 0.4306 0.8006 0.091 Uiso 1 1 calc R . .
C9 C 0.54868(18) 0.3370(2) 0.4372(3) 0.0305(7) Uani 1 1 d . . .
C10 C 0.5752(2) 0.2424(2) 0.4034(3) 0.0413(9) Uani 1 1 d . . .
C11 C 0.5372(3) 0.1541(3) 0.4038(3) 0.0524(10) Uani 1 1 d . . .
C12 C 0.5675(4) 0.0684(4) 0.3748(4) 0.0819(12) Uani 1 1 d . . .
H12 H 0.5429 0.0084 0.3724 0.098 Uiso 1 1 calc R . .
C13 C 0.6321(3) 0.0712(4) 0.3501(4) 0.0819(12) Uani 1 1 d . . .
H13 H 0.6514 0.0128 0.3326 0.098 Uiso 1 1 calc R . .
C14 C 0.6698(3) 0.1583(4) 0.3502(5) 0.0903(13) Uani 1 1 d . . .
H14 H 0.7144 0.1592 0.3341 0.108 Uiso 1 1 calc R . .
C15 C 0.6394(3) 0.2448(4) 0.3752(5) 0.0903(13) Uani 1 1 d . . .
H15 H 0.6627 0.3049 0.3728 0.108 Uiso 1 1 calc R . .
C16 C 0.4658(3) 0.1476(4) 0.4331(5) 0.0856(17) Uani 1 1 d . . .
H16A H 0.4785 0.1480 0.5099 0.128 Uiso 1 1 calc R . .
H16B H 0.4396 0.0875 0.4048 0.128 Uiso 1 1 calc R . .
H16C H 0.4340 0.2031 0.4033 0.128 Uiso 1 1 calc R . .
O1 O 0.60152(12) 0.50530(17) 0.65493(17) 0.0319(5) Uani 1 1 d . . .
O2 O 0.61054(11) 0.58245(17) 0.50938(17) 0.0312(5) Uani 1 1 d . . .
O3 O 0.53341(13) 0.33635(15) 0.52418(18) 0.0334(5) Uani 1 1 d . . .
O4 O 0.54441(12) 0.41411(16) 0.38005(17) 0.0325(5) Uani 1 1 d . . .
Ru1 Ru 0.495458(13) 0.460380(16) 0.574531(18) 0.02293(10) 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'
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 116.36(2) . 2_656
O1 C1 O2 122.7(3) . .
O1 C1 C2 119.1(3) . .
O2 C1 C2 118.2(3) . .
C7 C2 C3 120.3(3) . .
C7 C2 C1 116.9(3) . .
C3 C2 C1 122.8(3) . .
C2 C3 C4 116.5(3) . .
C2 C3 C8 125.0(3) . .
C4 C3 C8 118.4(3) . .
C5 C4 C3 122.9(4) . .
C6 C5 C4 120.2(4) . .
C5 C6 C7 119.0(4) . .
C6 C7 C2 121.1(4) . .
O3 C9 O4 123.4(3) . .
O3 C9 C10 117.4(3) . .
O4 C9 C10 119.2(3) . .
C11 C10 C15 121.2(4) . .
C11 C10 C9 120.8(3) . .
C15 C10 C9 118.0(4) . .
C10 C11 C12 117.0(4) . .
C10 C11 C16 123.3(4) . .
C12 C11 C16 119.6(4) . .
C13 C12 C11 121.3(5) . .
C14 C13 C12 121.6(5) . .
C13 C14 C15 118.1(5) . .
C14 C15 C10 120.7(5) . .
C1 O1 Ru1 120.5(2) . .
C1 O2 Ru1 118.24(18) . 5_666
C9 O3 Ru1 120.00(19) . .
C9 O4 Ru1 118.03(18) . 5_666
O3 Ru1 O1 91.64(9) . .
O3 Ru1 O2 88.42(9) . 5_666
O1 Ru1 O2 178.45(8) . 5_666
O3 Ru1 O4 178.13(9) . 5_666
O1 Ru1 O4 89.39(9) . 5_666
O2 Ru1 O4 90.50(9) 5_666 5_666
O3 Ru1 Ru1 88.49(6) . 5_666
O1 Ru1 Ru1 88.31(6) . 5_666
O2 Ru1 Ru1 90.14(6) 5_666 5_666
O4 Ru1 Ru1 89.98(6) 5_666 5_666
O3 Ru1 Br1 85.94(6) . .
O1 Ru1 Br1 87.73(6) . .
O2 Ru1 Br1 93.82(6) 5_666 .
O4 Ru1 Br1 95.66(6) 5_666 .
Ru1 Ru1 Br1 173.070(16) 5_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Ru1 2.6910(4) .
Br1 Ru1 2.6910(4) 2_656
C1 O1 1.268(4) .
C1 O2 1.284(4) .
C1 C2 1.490(4) .
C2 C7 1.391(4) .
C2 C3 1.407(5) .
C3 C4 1.396(5) .
C3 C8 1.505(5) .
C4 C5 1.368(5) .
C5 C6 1.375(6) .
C6 C7 1.385(5) .
C9 O3 1.270(4) .
C9 O4 1.275(4) .
C9 C10 1.494(4) .
C10 C11 1.393(5) .
C10 C15 1.373(6) .
C11 C12 1.400(6) .
C11 C16 1.516(6) .
C12 C13 1.357(8) .
C13 C14 1.374(7) .
C14 C15 1.390(6) .
O1 Ru1 2.019(2) .
O2 Ru1 2.020(2) 5_666
O3 Ru1 2.020(2) .
O4 Ru1 2.025(2) 5_666
Ru1 O2 2.020(2) 5_666
Ru1 O4 2.025(2) 5_666
Ru1 Ru1 2.2938(5) 5_666
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 C1 C2 C7 -171.6(3) . . . .
O2 C1 C2 C7 7.2(4) . . . .
O1 C1 C2 C3 7.3(5) . . . .
O2 C1 C2 C3 -173.8(3) . . . .
C7 C2 C3 C4 1.9(5) . . . .
C1 C2 C3 C4 -177.0(3) . . . .
C7 C2 C3 C8 -176.9(3) . . . .
C1 C2 C3 C8 4.2(5) . . . .
C2 C3 C4 C5 -0.9(6) . . . .
C8 C3 C4 C5 178.0(4) . . . .
C3 C4 C5 C6 -0.6(7) . . . .
C4 C5 C6 C7 1.0(7) . . . .
C5 C6 C7 C2 0.0(6) . . . .
C3 C2 C7 C6 -1.5(6) . . . .
C1 C2 C7 C6 177.5(3) . . . .
O3 C9 C10 C11 47.7(5) . . . .
O4 C9 C10 C11 -134.2(4) . . . .
O3 C9 C10 C15 -130.3(4) . . . .
O4 C9 C10 C15 47.8(5) . . . .
C15 C10 C11 C12 0.3(7) . . . .
C9 C10 C11 C12 -177.7(4) . . . .
C15 C10 C11 C16 -179.3(5) . . . .
C9 C10 C11 C16 2.7(6) . . . .
C10 C11 C12 C13 1.6(7) . . . .
C16 C11 C12 C13 -178.7(5) . . . .
C11 C12 C13 C14 -1.4(9) . . . .
C12 C13 C14 C15 -0.8(9) . . . .
C13 C14 C15 C10 2.8(9) . . . .
C11 C10 C15 C14 -2.5(8) . . . .
C9 C10 C15 C14 175.5(5) . . . .
O2 C1 O1 Ru1 -3.8(4) . . . .
C2 C1 O1 Ru1 175.0(2) . . . .
O1 C1 O2 Ru1 3.8(4) . . . 5_666
C2 C1 O2 Ru1 -175.0(2) . . . 5_666
O4 C9 O3 Ru1 3.0(4) . . . .
C10 C9 O3 Ru1 -179.0(2) . . . .
O3 C9 O4 Ru1 -4.2(4) . . . 5_666
C10 C9 O4 Ru1 177.8(2) . . . 5_666
C9 O3 Ru1 O1 -88.7(2) . . . .
C9 O3 Ru1 O2 89.7(2) . . . 5_666
C9 O3 Ru1 O4 35(3) . . . 5_666
C9 O3 Ru1 Ru1 -0.5(2) . . . 5_666
C9 O3 Ru1 Br1 -176.3(2) . . . .
C1 O1 Ru1 O3 90.1(2) . . . .
C1 O1 Ru1 O2 -2(3) . . . 5_666
C1 O1 Ru1 O4 -88.3(2) . . . 5_666
C1 O1 Ru1 Ru1 1.7(2) . . . 5_666
C1 O1 Ru1 Br1 176.0(2) . . . .
Ru1 Br1 Ru1 O3 159.52(7) 2_656 . . .
Ru1 Br1 Ru1 O1 67.71(7) 2_656 . . .
Ru1 Br1 Ru1 O2 -112.33(6) 2_656 . . 5_666
Ru1 Br1 Ru1 O4 -21.45(7) 2_656 . . 5_666
Ru1 Br1 Ru1 Ru1 122.93(14) 2_656 . . 5_666
