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#$Date: 2024-04-05 02:16:45 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290912 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/50/7715054.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_7715054
loop_
_publ_author_name
'He, Yu-Ru'
'Zhang, Mi'
'Huang, Wen-Hui'
'Xue, Xiang-Xian'
'Zhou, Zi-Qin'
'Feng, Li-Na'
'Yang, Jian-Hui'
'Liu, Bin'
_publ_section_title
;
 Edge-sharing bi-octahedral diruthenium(IV,IV) compounds containing Ru-Ru
 bonds chelated and bridged by two carbonate and two oxo groups.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4598
_journal_page_last               4606
_journal_paper_doi               10.1039/d3dt03864e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Cl5 H2 O Ru, 2 K'
_chemical_formula_sum            'Cl5 H2 K2 O Ru'
_chemical_formula_weight         374.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-21 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5704(17)
_cell_length_b                   9.6330(12)
_cell_length_c                   7.0067(9)
_cell_measurement_reflns_used    1459
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      3.272
_cell_volume                     915.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5036
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.342
_diffrn_reflns_theta_min         3.002
_exptl_absorpt_coefficient_mu    4.002
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.716
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.457
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1092
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0397P)²+1.9654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                899
_reflns_number_total             1092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03864e2.cif
_cod_data_source_block           RuCl
_cod_depositor_comments
'Adding full bibliography for 7715050--7715056.cif.'
_cod_database_code               7715054
_shelx_shelxl_version_number     2018/3
_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   0.380
_shelx_estimated_absorpt_t_max   0.533
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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 0.11011(3) 0.750000 0.19039(7) 0.02525(16) Uani 1 2 d S T P . .
Cl1 Cl 0.10768(9) 0.99560(11) 0.18894(18) 0.0416(3) Uani 1 1 d . . . . .
Cl2 Cl 0.00418(12) 0.750000 0.4580(3) 0.0435(4) Uani 1 2 d S T P . .
Cl4 Cl 0.21480(14) 0.750000 -0.0759(2) 0.0473(4) Uani 1 2 d S T P . .
Cl5 Cl 0.24622(11) 0.750000 0.3927(2) 0.0332(3) Uani 1 2 d S T P . .
O1 O -0.0134(4) 0.750000 0.0090(8) 0.0438(12) Uani 1 2 d DS T P . .
K1 K 0.14650(9) 1.00169(12) -0.35004(17) 0.0498(3) Uani 1 1 d . . . . .
H1 H 0.016(3) 0.750000 -0.095(5) 0.011(15) Uiso 1 2 d DS . P . .
H2 H -0.055(5) 0.683(7) 0.022(11) 0.05(3) Uiso 0.5 1 d D . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
H H 0.0000 0.0000 '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
O1 Ru1 Cl5 179.66(17) . . ?
O1 Ru1 Cl4 90.12(17) . . ?
Cl5 Ru1 Cl4 90.22(6) . . ?
O1 Ru1 Cl2 89.69(17) . . ?
Cl5 Ru1 Cl2 89.97(6) . . ?
Cl4 Ru1 Cl2 179.81(6) . . ?
O1 Ru1 Cl1 89.21(3) . . ?
Cl5 Ru1 Cl1 90.78(3) . . ?
Cl4 Ru1 Cl1 90.29(3) . . ?
Cl2 Ru1 Cl1 89.71(3) . . ?
O1 Ru1 Cl1 89.21(3) . 8_575 ?
Cl5 Ru1 Cl1 90.79(3) . 8_575 ?
Cl4 Ru1 Cl1 90.29(3) . 8_575 ?
Cl2 Ru1 Cl1 89.71(3) . 8_575 ?
Cl1 Ru1 Cl1 178.32(6) . 8_575 ?
O1 Ru1 K1 125.16(11) . 1_556 ?
Cl5 Ru1 K1 54.60(3) . 1_556 ?
Cl4 Ru1 K1 123.86(4) . 1_556 ?
Cl2 Ru1 K1 56.27(4) . 1_556 ?
Cl1 Ru1 K1 53.71(3) . 1_556 ?
Cl1 Ru1 K1 127.02(4) 8_575 1_556 ?
O1 Ru1 K1 125.16(11) . 8_576 ?
Cl5 Ru1 K1 54.60(3) . 8_576 ?
Cl4 Ru1 K1 123.86(4) . 8_576 ?
Cl2 Ru1 K1 56.27(4) . 8_576 ?
Cl1 Ru1 K1 127.02(4) . 8_576 ?
Cl1 Ru1 K1 53.71(3) 8_575 8_576 ?
K1 Ru1 K1 73.32(4) 1_556 8_576 ?
O1 Ru1 K1 127.01(11) . 2_575 ?
Cl5 Ru1 K1 53.22(3) . 2_575 ?
Cl4 Ru1 K1 57.00(4) . 2_575 ?
Cl2 Ru1 K1 123.13(4) . 2_575 ?
Cl1 Ru1 K1 54.96(4) . 2_575 ?
Cl1 Ru1 K1 126.59(4) 8_575 2_575 ?
K1 Ru1 K1 66.88(2) 1_556 2_575 ?
K1 Ru1 K1 107.82(2) 8_576 2_575 ?
O1 Ru1 K1 127.01(11) . 7_656 ?
Cl5 Ru1 K1 53.22(3) . 7_656 ?
Cl4 Ru1 K1 57.00(4) . 7_656 ?
Cl2 Ru1 K1 123.13(4) . 7_656 ?
Cl1 Ru1 K1 126.59(4) . 7_656 ?
Cl1 Ru1 K1 54.97(4) 8_575 7_656 ?
K1 Ru1 K1 107.82(2) 1_556 7_656 ?
K1 Ru1 K1 66.88(2) 8_576 7_656 ?
K1 Ru1 K1 71.63(3) 2_575 7_656 ?
Ru1 Cl1 K1 90.65(4) . 1_556 ?
Ru1 Cl1 K1 89.67(4) . 2_575 ?
K1 Cl1 K1 85.41(4) 1_556 2_575 ?
Ru1 Cl1 K1 91.10(4) . 5_575 ?
K1 Cl1 K1 81.14(4) 1_556 5_575 ?
K1 Cl1 K1 166.53(4) 2_575 5_575 ?
Ru1 Cl2 K1 101.47(5) . 4_545 ?
Ru1 Cl2 K1 101.47(5) . 5_575 ?
K1 Cl2 K1 95.30(6) 4_545 5_575 ?
Ru1 Cl2 K1 88.17(4) . 1_556 ?
K1 Cl2 K1 169.89(6) 4_545 1_556 ?
K1 Cl2 K1 85.63(3) 5_575 1_556 ?
Ru1 Cl2 K1 88.17(4) . 8_576 ?
K1 Cl2 K1 85.63(3) 4_545 8_576 ?
K1 Cl2 K1 169.89(6) 5_575 8_576 ?
K1 Cl2 K1 91.70(6) 1_556 8_576 ?
Ru1 Cl4 K1 107.42(5) . . ?
Ru1 Cl4 K1 107.42(5) . 8_575 ?
K1 Cl4 K1 97.32(6) . 8_575 ?
Ru1 Cl4 K1 88.02(4) . 2_575 ?
K1 Cl4 K1 84.74(2) . 2_575 ?
K1 Cl4 K1 162.83(6) 8_575 2_575 ?
Ru1 Cl4 K1 88.02(4) . 7_656 ?
K1 Cl4 K1 162.83(6) . 7_656 ?
K1 Cl4 K1 84.74(2) 8_575 7_656 ?
K1 Cl4 K1 88.42(6) 2_575 7_656 ?
Ru1 Cl5 K1 92.09(4) . 7_656 ?
Ru1 Cl5 K1 92.09(4) . 2_575 ?
K1 Cl5 K1 93.79(6) 7_656 2_575 ?
Ru1 Cl5 K1 90.41(4) . 1_556 ?
K1 Cl5 K1 177.50(5) 7_656 1_556 ?
K1 Cl5 K1 85.96(2) 2_575 1_556 ?
Ru1 Cl5 K1 90.41(4) . 8_576 ?
K1 Cl5 K1 85.96(2) 7_656 8_576 ?
K1 Cl5 K1 177.50(5) 2_575 8_576 ?
K1 Cl5 K1 94.18(6) 1_556 8_576 ?
Ru1 O1 H1 99(4) . . ?
Ru1 O1 H2 117(7) . . ?
H1 O1 H2 114(5) . . ?
Ru1 O1 H2 117(7) . 8_575 ?
H1 O1 H2 114(5) . 8_575 ?
H2 O1 H2 97(10) . 8_575 ?
Cl4 K1 Cl2 151.08(6) . 5_575 ?
Cl4 K1 Cl1 128.30(5) . 1_554 ?
Cl2 K1 Cl1 71.39(4) 5_575 1_554 ?
Cl4 K1 Cl5 96.42(4) . 2_574 ?
Cl2 K1 Cl5 82.10(4) 5_575 2_574 ?
Cl1 K1 Cl5 126.65(5) 1_554 2_574 ?
Cl4 K1 Cl5 69.92(4) . 1_554 ?
Cl2 K1 Cl5 132.24(5) 5_575 1_554 ?
Cl1 K1 Cl5 61.01(4) 1_554 1_554 ?
Cl5 K1 Cl5 129.47(4) 2_574 1_554 ?
Cl4 K1 Cl1 70.81(4) . 2_574 ?
Cl2 K1 Cl1 130.01(5) 5_575 2_574 ?
Cl1 K1 Cl1 103.95(5) 1_554 2_574 ?
Cl5 K1 Cl1 60.60(4) 2_574 2_574 ?
Cl5 K1 Cl1 69.07(4) 1_554 2_574 ?
Cl4 K1 Cl2 82.07(4) . 1_554 ?
Cl2 K1 Cl2 94.37(3) 5_575 1_554 ?
Cl1 K1 Cl2 60.16(4) 1_554 1_554 ?
Cl5 K1 Cl2 169.89(6) 2_574 1_554 ?
Cl5 K1 Cl2 59.43(4) 1_554 1_554 ?
Cl1 K1 Cl2 127.43(5) 2_574 1_554 ?
Cl4 K1 Cl4 129.82(4) . 2_574 ?
Cl2 K1 Cl4 73.95(4) 5_575 2_574 ?
Cl1 K1 Cl4 69.24(4) 1_554 2_574 ?
Cl5 K1 Cl4 59.11(4) 2_574 2_574 ?
Cl5 K1 Cl4 92.02(4) 1_554 2_574 ?
Cl1 K1 Cl4 59.03(4) 2_574 2_574 ?
Cl2 K1 Cl4 129.07(5) 1_554 2_574 ?
Cl4 K1 Cl1 95.35(5) . 5_575 ?
Cl2 K1 Cl1 57.79(4) 5_575 5_575 ?
Cl1 K1 Cl1 98.86(4) 1_554 5_575 ?
Cl5 K1 Cl1 104.81(4) 2_574 5_575 ?
Cl5 K1 Cl1 124.27(4) 1_554 5_575 ?
Cl1 K1 Cl1 157.18(4) 2_574 5_575 ?
Cl2 K1 Cl1 65.53(4) 1_554 5_575 ?
Cl4 K1 Cl1 131.29(5) 2_574 5_575 ?
Cl4 K1 Ru1 93.34(4) . 1_554 ?
Cl2 K1 Ru1 100.31(4) 5_575 1_554 ?
Cl1 K1 Ru1 35.64(2) 1_554 1_554 ?
Cl5 K1 Ru1 154.37(5) 2_574 1_554 ?
Cl5 K1 Ru1 34.99(3) 1_554 1_554 ?
Cl1 K1 Ru1 100.99(4) 2_574 1_554 ?
Cl2 K1 Ru1 35.56(3) 1_554 1_554 ?
Cl4 K1 Ru1 96.73(4) 2_574 1_554 ?
Cl1 K1 Ru1 97.78(3) 5_575 1_554 ?
Cl4 K1 Ru1 99.57(4) . 2_574 ?
Cl2 K1 Ru1 95.41(4) 5_575 2_574 ?
Cl1 K1 Ru1 102.06(4) 1_554 2_574 ?
Cl5 K1 Ru1 34.69(3) 2_574 2_574 ?
Cl5 K1 Ru1 97.82(4) 1_554 2_574 ?
Cl1 K1 Ru1 35.37(2) 2_574 2_574 ?
Cl2 K1 Ru1 155.40(5) 1_554 2_574 ?
Cl4 K1 Ru1 34.98(3) 2_574 2_574 ?
Cl1 K1 Ru1 137.91(4) 5_575 2_574 ?
Ru1 K1 Ru1 120.17(3) 1_554 2_574 ?
Cl4 K1 K1 49.53(3) . 2_575 ?
Cl2 K1 K1 125.66(5) 5_575 2_575 ?
Cl1 K1 K1 150.51(5) 1_554 2_575 ?
Cl5 K1 K1 47.34(3) 2_574 2_575 ?
Cl5 K1 K1 99.42(5) 1_554 2_575 ?
Cl1 K1 K1 46.60(4) 2_574 2_575 ?
Cl2 K1 K1 131.52(5) 1_554 2_575 ?
Cl4 K1 K1 91.24(5) 2_574 2_575 ?
Cl1 K1 K1 110.61(3) 5_575 2_575 ?
Ru1 K1 K1 133.66(4) 1_554 2_575 ?
Ru1 K1 K1 56.27(3) 2_574 2_575 ?
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 O1 2.104(4) . ?
Ru1 Cl5 2.3284(14) . ?
Ru1 Cl4 2.3452(17) . ?
Ru1 Cl2 2.3628(17) . ?
Ru1 Cl1 2.3661(11) . ?
Ru1 Cl1 2.3661(11) 8_575 ?
Ru1 K1 4.0609(12) 1_556 ?
Ru1 K1 4.0609(12) 8_576 ?
Ru1 K1 4.0879(13) 2_575 ?
Ru1 K1 4.0879(13) 7_656 ?
Cl1 K1 3.2734(17) 1_556 ?
Cl1 K1 3.3472(18) 2_575 ?
Cl1 K1 3.6294(18) 5_575 ?
Cl2 K1 3.2365(16) 4_545 ?
Cl2 K1 3.2365(16) 5_575 ?
Cl2 K1 3.3789(17) 1_556 ?
Cl2 K1 3.3789(17) 8_576 ?
Cl4 K1 3.2291(16) . ?
Cl4 K1 3.2291(16) 8_575 ?
Cl4 K1 3.4305(18) 2_575 ?
Cl4 K1 3.4305(18) 7_656 ?
Cl5 K1 3.2763(15) 7_656 ?
Cl5 K1 3.2763(15) 2_575 ?
Cl5 K1 3.3103(16) 1_556 ?
Cl5 K1 3.3103(16) 8_576 ?
O1 H1 0.827(19) . ?
O1 H2 0.86(2) . ?
O1 H2 0.86(2) 8_575 ?
K1 K1 4.4906(16) 2_575 ?
