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#$Date: 2022-07-23 03:22:38 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276845 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710770.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_7710770
loop_
_publ_author_name
'Taimisto, Marjaana'
'Bajorek, Tom'
'Rautiainen, J. Mikko'
'Pakkanen, Tapani A.'
'Oilunkaniemi, Raija'
'Laitinen, Risto S.'
_publ_section_title
;
 Experimental and computational investigation on the formation pathway of
 [RuCl₂(CO)₂(ERR')₂] (E = S, Se, Te; R,
 R' = Me, Ph) from [RuCl₂(CO)₃]₂ and
 ERR'.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02018a
_journal_year                    2022
_chemical_formula_sum            'C6 H12 Cl2 O2 Ru Se2'
_chemical_formula_weight         446.05
_chemical_name_systematic
;
Dicarbonyldichloridobis(dimethylselane)ruthenium
;
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Light-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-02-16 deposited with the CCDC.	2022-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9353(14)
_cell_length_b                   10.764(2)
_cell_length_c                   17.208(3)
_cell_measurement_reflns_used    4657
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.439
_cell_measurement_theta_min      2.232
_cell_volume                     1284.6(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4657
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.439
_diffrn_reflns_theta_min         2.232
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.273
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/hexane'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       0.0124(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0325P)²+5.5958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0710
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                2308
_reflns_number_total             2360
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02018a2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1284.7(4)
_cod_database_code               7710770
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.324
_shelx_estimated_absorpt_t_max   0.530
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.05444(8) 0.51700(5) 0.84977(3) 0.01663(19) Uani 1 1 d . . . . .
Se1 Se 0.36804(11) 0.56546(8) 0.78607(5) 0.0254(2) Uani 1 1 d . . . . .
Se2 Se -0.22676(11) 0.43508(8) 0.92626(4) 0.0247(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2450(3) 0.5314(2) 0.96762(11) 0.0283(5) Uani 1 1 d . . . . .
Cl2 Cl 0.1484(3) 0.30268(19) 0.82625(12) 0.0290(5) Uani 1 1 d . . . . .
O1 O -0.0628(11) 0.7828(6) 0.8765(4) 0.0380(15) Uani 1 1 d . . . . .
O2 O -0.1721(9) 0.5030(6) 0.7010(3) 0.0320(14) Uani 1 1 d . . . . .
C1 C -0.0172(11) 0.6822(8) 0.8660(4) 0.0230(17) Uani 1 1 d . . . . .
C2 C -0.0863(11) 0.5089(7) 0.7570(4) 0.0216(16) Uani 1 1 d . . . . .
C111 C 0.429(2) 0.7341(11) 0.8124(10) 0.072(4) Uani 1 1 d . . . . .
H11A H 0.548106 0.758930 0.785642 0.108 Uiso 1 1 calc R U . . .
H11B H 0.447835 0.741021 0.868647 0.108 Uiso 1 1 calc R U . . .
H11C H 0.323525 0.788637 0.796181 0.108 Uiso 1 1 calc R U . . .
C112 C 0.3215(19) 0.5910(17) 0.6764(6) 0.071(5) Uani 1 1 d . . . . .
H12A H 0.203886 0.640260 0.669489 0.107 Uiso 1 1 calc R U . . .
H12B H 0.306026 0.510401 0.650623 0.107 Uiso 1 1 calc R U . . .
H12C H 0.431022 0.635294 0.653389 0.107 Uiso 1 1 calc R U . . .
C211 C -0.1115(14) 0.3107(9) 0.9924(6) 0.037(2) Uani 1 1 d . . . . .
H21A H 0.012540 0.341190 1.011889 0.056 Uiso 1 1 calc R U . . .
H21B H -0.091085 0.234287 0.962565 0.056 Uiso 1 1 calc R U . . .
H21C H -0.197493 0.293551 1.036289 0.056 Uiso 1 1 calc R U . . .
C222 C -0.2621(14) 0.5583(10) 1.0075(5) 0.040(2) Uani 1 1 d . . . . .
H22A H -0.350571 0.525705 1.046946 0.060 Uiso 1 1 calc R U . . .
H22B H -0.316163 0.634279 0.984948 0.060 Uiso 1 1 calc R U . . .
H22C H -0.137379 0.577005 1.031567 0.060 Uiso 1 1 calc R U . . .
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'
Se Se -0.0929 2.2259 '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
_geom_angle_publ_flag
C1 Ru1 C2 91.9(3) . . ?
C1 Ru1 Cl1 87.7(2) . . ?
C2 Ru1 Cl1 178.1(2) . . ?
C1 Ru1 Cl2 179.0(2) . . ?
C2 Ru1 Cl2 87.3(2) . . ?
Cl1 Ru1 Cl2 93.08(8) . . ?
C1 Ru1 Se1 95.7(2) . . ?
C2 Ru1 Se1 95.2(2) . . ?
Cl1 Ru1 Se1 83.04(5) . . ?
Cl2 Ru1 Se1 83.76(6) . . ?
C1 Ru1 Se2 92.8(2) . . ?
C2 Ru1 Se2 91.5(2) . . ?
Cl1 Ru1 Se2 90.42(5) . . ?
Cl2 Ru1 Se2 87.84(6) . . ?
Se1 Ru1 Se2 169.04(4) . . ?
C111 Se1 C112 97.6(7) . . ?
C111 Se1 Ru1 106.7(4) . . ?
C112 Se1 Ru1 108.3(4) . . ?
C211 Se2 C222 95.8(4) . . ?
C211 Se2 Ru1 103.3(3) . . ?
C222 Se2 Ru1 103.6(3) . . ?
O1 C1 Ru1 179.2(8) . . ?
O2 C2 Ru1 179.4(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.867(9) . ?
Ru1 C2 1.873(8) . ?
Ru1 Cl1 2.425(2) . ?
Ru1 Cl2 2.431(2) . ?
Ru1 Se1 2.4907(10) . ?
Ru1 Se2 2.5126(10) . ?
Se1 C111 1.919(12) . ?
Se1 C112 1.935(10) . ?
Se2 C211 1.930(9) . ?
Se2 C222 1.942(9) . ?
O1 C1 1.142(10) . ?
O2 C2 1.135(10) . ?
