#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/69/7206905.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_7206905
loop_
_publ_author_name
'Fuller, Rebecca O.'
'Griffith, Christopher S.'
'Koutsantonis, George A.'
'Lapere, Kim M.'
'Skelton, Brian W.'
'Spackman, Mark A.'
'White, Allan H.'
'Wild, Duncan A.'
_publ_section_title
;
 Supramolecular interactions between hexabromoethane and cyclopentadienyl
 ruthenium bromides: Halogen bonding or electrostatic organisation?
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              804
_journal_paper_doi               10.1039/c1ce05438d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C7 H5 Br O2 Ru,0.5(C2 Br6)'
_chemical_formula_sum            'C8 H5 Br4 O2 Ru'
_chemical_formula_weight         553.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-10-04T09:03:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                85.299(4)
_cell_angle_beta                 89.063(4)
_cell_angle_gamma                72.030(4)
_cell_formula_units_Z            2
_cell_length_a                   6.767(2)
_cell_length_b                   7.475(2)
_cell_length_c                   13.172(4)
_cell_measurement_reflns_used    3276
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.4
_cell_volume                     631.6(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_publication_material  WinGX
_computing_structure_refinement  ORTEPII
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7149
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.869
_exptl_absorpt_correction_T_max  .83
_exptl_absorpt_correction_T_min  .29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.895
_refine_diff_density_min         -2.827
_refine_diff_density_rms         0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         3073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1190P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                2574
_reflns_number_total             3073
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ce05438d.txt
_cod_data_source_block           gk98p
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7206905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_group
Ru1 Ru 0.58598(8) 0.60886(8) 0.18950(4) 0.01845(18) Uani 1 1 d . .
Br1 Br 0.28901(12) 0.46698(11) 0.20976(6) 0.0264(2) Uani 1 1 d . .
C11 C 0.6301(11) 0.5837(11) 0.3344(5) 0.0243(15) Uani 1 1 d . .
O11 O 0.6553(9) 0.5816(8) 0.4188(4) 0.0315(12) Uani 1 1 d . .
C12 C 0.7768(12) 0.3704(11) 0.1705(5) 0.0265(15) Uani 1 1 d . .
O12 O 0.8953(10) 0.2305(8) 0.1509(5) 0.0382(14) Uani 1 1 d . .
C101 C 0.3828(14) 0.8561(12) 0.0938(7) 0.039(2) Uani 1 1 d . .
H101 H 0.2387 0.8762 0.0834 0.047 Uiso 1 1 calc R .
C102 C 0.4679(19) 0.9247(12) 0.1713(7) 0.046(3) Uani 1 1 d . .
H102 H 0.393 1.0009 0.2221 0.056 Uiso 1 1 calc R .
C103 C 0.6844(18) 0.8613(14) 0.1611(7) 0.047(3) Uani 1 1 d . .
H103 H 0.7827 0.8853 0.2045 0.056 Uiso 1 1 calc R .
C104 C 0.7304(15) 0.7554(13) 0.0749(7) 0.043(2) Uani 1 1 d . .
H104 H 0.8648 0.6963 0.0493 0.051 Uiso 1 1 calc R .
C105 C 0.5411(17) 0.7539(13) 0.0342(6) 0.040(2) Uani 1 1 d . .
H105 H 0.5243 0.6933 -0.0242 0.048 Uiso 1 1 calc R .
Br2 Br 0.87344(12) 0.78995(11) 0.60213(6) 0.0293(2) Uani 1 1 d . .
Br3 Br 0.67866(10) 1.10513(10) 0.41678(5) 0.0230(2) Uani 1 1 d . .
Br4 Br 1.08763(11) 0.77491(11) 0.38007(6) 0.0273(2) Uani 1 1 d . .
C1 C 0.9336(16) 0.9396(15) 0.4825(8) 0.0198(19) Uani 0.645(15) 1 d P 1
C1' C 0.982(3) 1.019(3) 0.4429(15) 0.0198(19) Uani 0.355(15) 1 d P 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 0 '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'
O O 0.0106 0.006 '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
C12 Ru1 C11 93.7(3) . .
C12 Ru1 C104 93.5(3) . .
C11 Ru1 C104 127.1(4) . .
C12 Ru1 C103 119.3(4) . .
C11 Ru1 C103 95.7(3) . .
C104 Ru1 C103 37.7(4) . .
C12 Ru1 C105 103.6(3) . .
C11 Ru1 C105 156.4(3) . .
C104 Ru1 C105 37.1(4) . .
C103 Ru1 C105 61.9(3) . .
C12 Ru1 C101 138.1(3) . .
C11 Ru1 C101 128.1(3) . .
C104 Ru1 C101 61.3(3) . .
C103 Ru1 C101 61.1(3) . .
C105 Ru1 C101 36.2(4) . .
C12 Ru1 C102 154.7(4) . .
C11 Ru1 C102 97.1(3) . .
C104 Ru1 C102 61.8(4) . .
C103 Ru1 C102 36.9(4) . .
C105 Ru1 C102 60.9(3) . .
C101 Ru1 C102 36.1(4) . .
C12 Ru1 Br1 91.1(2) . .
C11 Ru1 Br1 91.2(2) . .
C104 Ru1 Br1 140.9(3) . .
C103 Ru1 Br1 148.2(3) . .
C105 Ru1 Br1 104.3(3) . .
C101 Ru1 Br1 90.4(2) . .
C102 Ru1 Br1 111.5(3) . .
O11 C11 Ru1 175.2(7) . .
O12 C12 Ru1 174.4(7) . .
C105 C101 C102 109.1(9) . .
C105 C101 Ru1 71.1(5) . .
C102 C101 Ru1 72.1(5) . .
C105 C101 H101 125.4 . .
C102 C101 H101 125.4 . .
Ru1 C101 H101 123 . .
C101 C102 C103 107.7(8) . .
C101 C102 Ru1 71.8(5) . .
C103 C102 Ru1 69.6(5) . .
C101 C102 H102 126.2 . .
C103 C102 H102 126.2 . .
Ru1 C102 H102 124 . .
C102 C103 C104 107.8(8) . .
C102 C103 Ru1 73.5(5) . .
C104 C103 Ru1 71.0(5) . .
C102 C103 H103 126.1 . .
C104 C103 H103 126.1 . .
Ru1 C103 H103 121.2 . .
C105 C104 C103 107.3(8) . .
C105 C104 Ru1 72.6(5) . .
C103 C104 Ru1 71.3(5) . .
C105 C104 H104 126.4 . .
C103 C104 H104 126.4 . .
Ru1 C104 H104 121.5 . .
C101 C105 C104 108.1(8) . .
C101 C105 Ru1 72.7(5) . .
C104 C105 Ru1 70.3(5) . .
C101 C105 H105 125.9 . .
C104 C105 H105 125.9 . .
Ru1 C105 H105 122.7 . .
C1 C1 Br3 109.5(9) 2_776 .
C1 C1 Br4 109.3(9) 2_776 .
Br3 C1 Br4 107.1(5) . .
C1 C1 Br2 108.6(9) 2_776 .
Br3 C1 Br2 111.5(5) . .
Br4 C1 Br2 110.9(5) . .
C1' C1' Br3 108.2(17) 2_776 .
C1' C1' Br4 108.0(18) 2_776 .
Br3 C1' Br4 105.1(9) . .
C1' C1' Br2 105.9(17) 2_776 2_776
Br3 C1' Br2 114.6(10) . 2_776
Br4 C1' Br2 114.8(9) . 2_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C12 1.884(8) .
Ru1 C11 1.922(7) .
Ru1 C104 2.186(8) .
Ru1 C103 2.190(8) .
Ru1 C105 2.215(7) .
Ru1 C101 2.237(8) .
Ru1 C102 2.240(8) .
Ru1 Br1 2.5468(11) .
C11 O11 1.125(9) .
C12 O12 1.150(10) .
C101 C105 1.384(13) .
C101 C102 1.387(14) .
C101 H101 0.95 .
C102 C103 1.402(16) .
C102 H102 0.95 .
C103 C104 1.414(15) .
C103 H103 0.95 .
C104 C105 1.400(14) .
C104 H104 0.95 .
C105 H105 0.95 .
Br2 C1 1.968(11) .
Br2 C1' 2.01(2) 2_776
Br3 C1 1.953(11) .
Br3 C1' 1.979(19) .
Br4 C1 1.963(11) .
Br4 C1' 1.99(2) .
C1 C1 1.56(2) 2_776
C1' C1' 1.52(4) 2_776
C1' Br2 2.01(2) 2_776
