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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/7/71/50/7715055.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_7715055
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         'C2 H2O Mg2 O20 Ru2, 4(H2 O)'
_chemical_formula_sum            'C2 H28 Mg2 O24 Ru2'
_chemical_formula_weight         687.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 98.067(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7401(10)
_cell_length_b                   9.3154(12)
_cell_length_c                   14.1849(18)
_cell_measurement_reflns_used    3506
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.54
_cell_measurement_theta_min      2.62
_cell_volume                     1012.6(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 0.986
_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  0.0218
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5431
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.567
_diffrn_reflns_theta_min         2.624
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2091
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0187
_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)+(0.0232P)²+0.6307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1941
_reflns_number_total             2091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03864e2.cif
_cod_data_source_block           xb6856
_cod_depositor_comments
'Adding full bibliography for 7715050--7715056.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715055
_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   0.635
_shelx_estimated_absorpt_t_max   0.851
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.57863(2) 0.09569(2) 0.04349(2) 0.01806(7) Uani 1 1 d . . . . .
Mg1 Mg 0.80931(10) 0.33559(8) 0.16754(6) 0.02226(17) Uani 1 1 d . . . . .
C1 C 0.2143(3) 0.1632(2) -0.03618(17) 0.0232(5) Uani 1 1 d . . . . .
O1 O 0.2087(2) 0.03137(18) -0.06889(12) 0.0262(4) Uani 1 1 d . . . . .
O2 O 0.3545(2) 0.21712(17) 0.01339(12) 0.0257(4) Uani 1 1 d . . . . .
O3 O 0.5588(2) 0.05238(17) -0.08852(11) 0.0216(3) Uani 1 1 d . . . . .
O4 O 0.0811(2) 0.24026(18) -0.05520(13) 0.0298(4) Uani 1 1 d . . . . .
O5 O 0.6276(2) 0.17414(17) 0.18021(12) 0.0244(3) Uani 1 1 d D . . . .
O6 O 0.7382(2) 0.26567(17) 0.02613(11) 0.0231(3) Uani 1 1 d D . . . .
O7 O 0.8462(3) 0.3890(2) 0.31170(14) 0.0330(4) Uani 1 1 d D . . . .
O8 O 0.9807(3) 0.4902(2) 0.13542(15) 0.0370(4) Uani 1 1 d D . . . .
O9 O 0.6273(3) 0.4930(2) 0.15471(16) 0.0424(5) Uani 1 1 d D . . . .
O10 O 1.0199(3) 0.1996(2) 0.18602(16) 0.0374(4) Uani 1 1 d D . . . .
O11 O 0.2987(3) 0.0107(2) 0.57714(14) 0.0348(4) Uani 1 1 d D . . . .
O12 O 0.6445(3) 0.7656(2) 0.23331(15) 0.0392(5) Uani 1 1 d D . . . .
H1 H 0.665(4) 0.109(2) 0.2194(18) 0.043(9) Uiso 1 1 d D . . . .
H2 H 0.835(2) 0.240(3) 0.011(2) 0.040(9) Uiso 1 1 d D . . . .
H3 H 0.764(3) 0.404(3) 0.340(2) 0.051(11) Uiso 1 1 d D . . . .
H4 H 0.908(4) 0.340(3) 0.349(2) 0.050(10) Uiso 1 1 d D . . . .
H5 H 1.082(3) 0.477(4) 0.123(2) 0.048(10) Uiso 1 1 d D . . . .
H6 H 0.932(5) 0.558(3) 0.104(2) 0.066(12) Uiso 1 1 d D . . . .
H7 H 0.523(2) 0.488(3) 0.130(2) 0.038(8) Uiso 1 1 d D . . . .
H8 H 0.648(5) 0.574(3) 0.179(3) 0.071(13) Uiso 1 1 d D . . . .
H9 H 1.120(3) 0.226(4) 0.206(3) 0.069(12) Uiso 1 1 d D . . . .
H10 H 1.029(5) 0.114(2) 0.182(3) 0.068(13) Uiso 1 1 d D . . . .
H11 H 0.284(5) -0.053(3) 0.537(2) 0.067(12) Uiso 1 1 d D . . . .
H12 H 0.313(5) 0.084(3) 0.546(2) 0.059(12) Uiso 1 1 d D . . . .
H13 H 0.564(3) 0.748(4) 0.265(2) 0.056(11) Uiso 1 1 d D . . . .
H14 H 0.605(5) 0.829(3) 0.195(2) 0.076(13) Uiso 1 1 d 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'
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'
Mg Mg 0.0486 0.0363 '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
O3 Ru1 O3 101.82(6) . 3_655 ?
O3 Ru1 O1 90.14(7) . 3_655 ?
O3 Ru1 O1 89.74(7) 3_655 3_655 ?
O3 Ru1 O6 90.71(7) . . ?
O3 Ru1 O6 167.42(7) 3_655 . ?
O1 Ru1 O6 89.09(7) 3_655 . ?
O3 Ru1 O5 169.39(6) . . ?
O3 Ru1 O5 88.79(7) 3_655 . ?
O1 Ru1 O5 90.13(7) 3_655 . ?
O6 Ru1 O5 78.69(6) . . ?
O3 Ru1 O2 87.89(7) . . ?
O3 Ru1 O2 88.48(7) 3_655 . ?
O1 Ru1 O2 177.02(6) 3_655 . ?
O6 Ru1 O2 93.16(6) . . ?
O5 Ru1 O2 92.21(7) . . ?
O3 Ru1 Ru1 51.01(5) . 3_655 ?
O3 Ru1 Ru1 50.81(5) 3_655 3_655 ?
O1 Ru1 Ru1 89.91(5) 3_655 3_655 ?
O6 Ru1 Ru1 141.70(5) . 3_655 ?
O5 Ru1 Ru1 139.60(5) . 3_655 ?
O2 Ru1 Ru1 87.12(5) . 3_655 ?
O3 Ru1 Mg1 130.30(5) . . ?
O3 Ru1 Mg1 127.67(5) 3_655 . ?
O1 Ru1 Mg1 86.20(5) 3_655 . ?
O6 Ru1 Mg1 39.76(5) . . ?
O5 Ru1 Mg1 39.17(5) . . ?
O2 Ru1 Mg1 96.78(5) . . ?
Ru1 Ru1 Mg1 175.859(18) 3_655 . ?
O9 Mg1 O8 86.27(9) . . ?
O9 Mg1 O10 171.58(10) . . ?
O8 Mg1 O10 86.27(9) . . ?
O9 Mg1 O5 93.51(8) . . ?
O8 Mg1 O5 172.18(9) . . ?
O10 Mg1 O5 94.41(8) . . ?
O9 Mg1 O7 85.02(9) . . ?
O8 Mg1 O7 92.67(9) . . ?
O10 Mg1 O7 91.43(9) . . ?
O5 Mg1 O7 95.09(8) . . ?
O9 Mg1 O6 93.03(8) . . ?
O8 Mg1 O6 95.51(8) . . ?
O10 Mg1 O6 91.57(8) . . ?
O5 Mg1 O6 76.69(7) . . ?
O7 Mg1 O6 171.45(8) . . ?
O9 Mg1 Ru1 97.36(7) . . ?
O8 Mg1 Ru1 133.70(7) . . ?
O10 Mg1 Ru1 90.62(7) . . ?
O5 Mg1 Ru1 38.57(5) . . ?
O7 Mg1 Ru1 133.61(6) . . ?
O6 Mg1 Ru1 38.34(4) . . ?
O4 C1 O2 119.4(2) . . ?
O4 C1 O1 118.3(2) . . ?
O2 C1 O1 122.27(19) . . ?
C1 O1 Ru1 120.00(14) . 3_655 ?
C1 O2 Ru1 120.70(14) . . ?
Ru1 O3 Ru1 78.18(6) . 3_655 ?
Ru1 O5 Mg1 102.26(7) . . ?
Ru1 O5 H1 112(2) . . ?
Mg1 O5 H1 114(2) . . ?
Ru1 O6 Mg1 101.90(7) . . ?
Ru1 O6 H2 113(2) . . ?
Mg1 O6 H2 102(2) . . ?
Mg1 O7 H3 121(2) . . ?
Mg1 O7 H4 120(2) . . ?
H3 O7 H4 102(3) . . ?
Mg1 O8 H5 127(2) . . ?
Mg1 O8 H6 113(3) . . ?
H5 O8 H6 112(3) . . ?
Mg1 O9 H7 128(2) . . ?
Mg1 O9 H8 122(3) . . ?
H7 O9 H8 110(4) . . ?
Mg1 O10 H9 124(3) . . ?
Mg1 O10 H10 133(3) . . ?
H9 O10 H10 104(4) . . ?
H11 O11 H12 104(4) . . ?
H13 O12 H14 106(4) . . ?
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 O3 1.9006(16) . ?
Ru1 O3 1.9059(16) 3_655 ?
Ru1 O1 2.0186(16) 3_655 ?
Ru1 O6 2.0443(16) . ?
Ru1 O5 2.0572(16) . ?
Ru1 O2 2.0651(15) . ?
Ru1 Ru1 2.4002(4) 3_655 ?
Ru1 Mg1 3.2244(8) . ?
Mg1 O9 2.024(2) . ?
Mg1 O8 2.052(2) . ?
Mg1 O10 2.052(2) . ?
Mg1 O5 2.0841(18) . ?
Mg1 O7 2.085(2) . ?
Mg1 O6 2.1074(18) . ?
C1 O4 1.254(3) . ?
C1 O2 1.307(3) . ?
C1 O1 1.312(3) . ?
O5 H1 0.844(10) . ?
O6 H2 0.841(10) . ?
O7 H3 0.815(18) . ?
O7 H4 0.807(18) . ?
O8 H5 0.832(18) . ?
O8 H6 0.829(19) . ?
O9 H7 0.839(17) . ?
O9 H8 0.837(19) . ?
O10 H9 0.822(18) . ?
O10 H10 0.803(18) . ?
O11 H11 0.819(19) . ?
O11 H12 0.828(18) . ?
O12 H13 0.836(18) . ?
O12 H14 0.833(19) . ?
