#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:52:41 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266081 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707040.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_7707040
loop_
_publ_author_name
'Heinz, Werner R.'
'Staude, Dominik'
'Mayer, David'
'Bunzen, Hana'
'Fischer, Roland A.'
_publ_section_title
;
 Scrutinizing ligand exchange reactions in the formation of the precious
 group metal-organic framework Ru<sup>II,II</sup>-HKUST-1: the impact of
 diruthenium tetracarboxylate precursor and modulator choice.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5226
_journal_page_last               5235
_journal_paper_doi               10.1039/d1dt00118c
_journal_volume                  50
_journal_year                    2021
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C42 H48 O18 Ru2, 2(C3 H6 O)'
_chemical_formula_sum            'C48 H60 O20 Ru2'
_chemical_formula_weight         1159.10
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-11-11 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                99.576(2)
_cell_angle_beta                 107.789(2)
_cell_angle_gamma                97.983(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6301(5)
_cell_length_b                   11.2950(6)
_cell_length_c                   12.4945(6)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.5687
_cell_measurement_theta_min      2.2678
_cell_volume                     1249.72(11)
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-201n (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            71334
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7602
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0306P)²+0.6089P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                7096
_reflns_number_total             7602
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d1dt00118c2.cif
_cod_data_source_block           stado5_0m
_cod_depositor_comments
'Adding full bibliography for 7707038--7707041.cif.'
_cod_database_code               7707040
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_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 0.90484(2) 0.48636(2) 0.53528(2) 0.00892(3) Uani 1 1 d . . . . .
O1 O 0.77131(9) 0.37872(7) 0.37773(7) 0.01272(14) Uani 1 1 d . . . . .
C1 C 0.82532(12) 0.36252(9) 0.29652(9) 0.01145(18) Uani 1 1 d . . . . .
O2 O 0.95819(9) 0.40650(7) 0.30656(7) 0.01247(14) Uani 1 1 d . . . . .
C2 C 0.72224(12) 0.28801(10) 0.18246(9) 0.01241(18) Uani 1 1 d . . . . .
O3 O 0.84042(9) 0.63999(7) 0.48242(7) 0.01239(14) Uani 1 1 d . . . . .
C3 C 0.76800(13) 0.27153(11) 0.08633(10) 0.0156(2) Uani 1 1 d . . . . .
H3 H 0.867306 0.304067 0.092643 0.019 Uiso 1 1 calc R U . . .
O4 O 1.02986(9) 0.66757(7) 0.41416(7) 0.01210(14) Uani 1 1 d . . . . .
C4 C 0.66486(13) 0.20627(11) -0.01924(10) 0.0164(2) Uani 1 1 d . . . . .
O5 O 0.70701(10) 0.44648(8) 0.60382(8) 0.01787(16) Uani 1 1 d . . . . .
C5 C 0.51960(13) 0.15451(11) -0.02985(10) 0.0160(2) Uani 1 1 d . . . . .
H5 H 0.450655 0.109881 -0.102306 0.019 Uiso 1 1 calc R U . . .
O6 O 0.34152(10) 0.11993(9) 0.07033(8) 0.02188(18) Uani 1 1 d . . . . .
C6 C 0.47804(12) 0.16986(11) 0.06850(10) 0.0152(2) Uani 1 1 d . . . . .
O7 O 0.71677(10) 0.19531(10) -0.10993(8) 0.0245(2) Uani 1 1 d . . . . .
C7 C 0.57771(12) 0.23768(10) 0.17363(9) 0.01434(19) Uani 1 1 d . . . . .
H7 H 0.547376 0.249777 0.239530 0.017 Uiso 1 1 calc R U . . .
O8 O 0.63406(10) 1.01418(8) 0.46326(8) 0.01654(16) Uani 1 1 d . . . . .
C8 C 0.22884(14) 0.06236(13) -0.03760(11) 0.0227(2) Uani 1 1 d . . . . .
H8A H 0.136187 0.032264 -0.024623 0.034 Uiso 1 1 calc R U . . .
H8AB H 0.260874 -0.006587 -0.075615 0.034 Uiso 1 1 calc R U . . .
H8AC H 0.212082 0.121860 -0.086669 0.034 Uiso 1 1 calc R U . . .
O9 O 0.99381(9) 1.06502(8) 0.27618(7) 0.01640(16) Uani 1 1 d . . . . .
C9 C 0.61248(15) 0.13695(14) -0.22115(11) 0.0270(3) Uani 1 1 d . . . . .
H9A H 0.527154 0.177557 -0.237349 0.040 Uiso 1 1 calc R U . . .
H9AB H 0.578275 0.050513 -0.223066 0.040 Uiso 1 1 calc R U . . .
H9AC H 0.660324 0.142674 -0.279492 0.040 Uiso 1 1 calc R U . . .
C10 C 0.91786(11) 0.69935(10) 0.43561(9) 0.01134(18) Uani 1 1 d . . . . .
C11 C 0.87699(12) 0.81520(10) 0.40523(9) 0.01164(18) Uani 1 1 d . . . . .
C12 C 0.95713(12) 0.88065(10) 0.34963(9) 0.01293(19) Uani 1 1 d . . . . .
H12 H 1.032881 0.849470 0.326813 0.016 Uiso 1 1 calc R U . . .
C13 C 0.92346(12) 0.99197(10) 0.32860(9) 0.01271(19) Uani 1 1 d . . . . .
C14 C 0.81281(12) 1.03929(10) 0.36291(10) 0.01359(19) Uani 1 1 d . . . . .
H14 H 0.789800 1.115091 0.347242 0.016 Uiso 1 1 calc R U . . .
C15 C 0.73734(12) 0.97396(10) 0.42005(9) 0.01269(19) Uani 1 1 d . . . . .
C16 C 0.76700(12) 0.86012(10) 0.43962(9) 0.01234(18) Uani 1 1 d . . . . .
H16 H 0.712344 0.814189 0.476049 0.015 Uiso 1 1 calc R U . . .
C17 C 1.11654(14) 1.02684(12) 0.24837(11) 0.0189(2) Uani 1 1 d . . . . .
H17A H 1.193715 1.022225 0.319076 0.028 Uiso 1 1 calc R U . . .
H17B H 1.157601 1.086168 0.211360 0.028 Uiso 1 1 calc R U . . .
H17C H 1.082396 0.945988 0.195630 0.028 Uiso 1 1 calc R U . . .
C18 C 0.61493(14) 1.13730(11) 0.46075(12) 0.0195(2) Uani 1 1 d . . . . .
H18A H 0.711495 1.193751 0.498188 0.029 Uiso 1 1 calc R U . . .
H18B H 0.546503 1.157925 0.501761 0.029 Uiso 1 1 calc R U . . .
H18C H 0.573711 1.144463 0.380582 0.029 Uiso 1 1 calc R U . . .
C19 C 0.65135(13) 0.51338(11) 0.65887(10) 0.0171(2) Uani 1 1 d . . . . .
C20 C 0.53007(16) 0.46083(14) 0.69893(15) 0.0310(3) Uani 1 1 d . . . . .
H20A H 0.564415 0.479970 0.783374 0.046 Uiso 1 1 calc R U . . .
H20B H 0.503711 0.371689 0.670081 0.046 Uiso 1 1 calc R U . . .
H20C H 0.442488 0.496339 0.669617 0.046 Uiso 1 1 calc R U . . .
C21 C 0.69962(17) 0.65011(12) 0.68812(13) 0.0261(3) Uani 1 1 d . . . . .
H21A H 0.713668 0.681584 0.769478 0.039 Uiso 1 1 calc R U . . .
H21B H 0.623151 0.685751 0.639801 0.039 Uiso 1 1 calc R U . . .
H21C H 0.793616 0.672442 0.674221 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8449(3) 0.61186(19) 0.05217(16) 0.0581(7) Uani 1 1 d . . . . .
C23 C 0.7175(3) 0.59653(18) 0.0977(2) 0.0597(6) Uani 1 1 d . . . . .
H23A H 0.736497 0.663023 0.164884 0.090 Uiso 1 1 calc R U . . .
H23B H 0.707644 0.517568 0.120248 0.090 Uiso 1 1 calc R U . . .
H23C H 0.625179 0.599023 0.037615 0.090 Uiso 1 1 calc R U . . .
C24 C 0.9929(2) 0.60427(16) 0.12777(14) 0.0432(4) Uani 1 1 d . . . . .
H24A H 0.998448 0.518067 0.126346 0.065 Uiso 1 1 calc R U . . .
H24B H 1.009137 0.647418 0.206747 0.065 Uiso 1 1 calc R U . . .
H24C H 1.069629 0.642272 0.100505 0.065 Uiso 1 1 calc R U . . .
O10 O 0.8386(5) 0.6414(4) -0.0414(2) 0.0914(11) Uani 0.765(7) 1 d . U P A 1
O10A O 0.7688(18) 0.5739(14) -0.0491(8) 0.0914(11) Uani 0.235(7) 1 d . U P A 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 0.0000 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'
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
O1 Ru1 O4 89.43(3) . 2_766 ?
O1 Ru1 O3 90.06(3) . . ?
O4 Ru1 O3 179.12(3) 2_766 . ?
O1 Ru1 O2 179.14(3) . 2_766 ?
O4 Ru1 O2 90.04(3) 2_766 2_766 ?
O3 Ru1 O2 90.46(3) . 2_766 ?
O1 Ru1 Ru1 89.43(2) . 2_766 ?
O4 Ru1 Ru1 89.96(2) 2_766 2_766 ?
O3 Ru1 Ru1 89.32(2) . 2_766 ?
O2 Ru1 Ru1 89.89(2) 2_766 2_766 ?
O1 Ru1 O5 88.49(3) . . ?
O4 Ru1 O5 87.57(3) 2_766 . ?
O3 Ru1 O5 93.14(3) . . ?
O2 Ru1 O5 92.16(3) 2_766 . ?
Ru1 Ru1 O5 176.78(2) 2_766 . ?
C1 O1 Ru1 118.65(7) . . ?
O2 C1 O1 124.29(10) . . ?
O2 C1 C2 119.06(9) . . ?
O1 C1 C2 116.65(9) . . ?
C1 O2 Ru1 117.73(7) . 2_766 ?
C7 C2 C3 120.64(10) . . ?
C7 C2 C1 118.34(9) . . ?
C3 C2 C1 121.00(10) . . ?
C10 O3 Ru1 118.47(7) . . ?
C4 C3 C2 118.54(10) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C10 O4 Ru1 117.97(7) . 2_766 ?
O7 C4 C3 115.35(10) . . ?
O7 C4 C5 122.94(10) . . ?
C3 C4 C5 121.70(10) . . ?
C19 O5 Ru1 132.26(8) . . ?
C6 C5 C4 118.46(10) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C6 O6 C8 117.53(10) . . ?
O6 C6 C7 115.24(10) . . ?
O6 C6 C5 124.07(10) . . ?
C7 C6 C5 120.68(10) . . ?
C4 O7 C9 117.34(10) . . ?
C6 C7 C2 119.92(10) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C15 O8 C18 117.45(9) . . ?
O6 C8 H8A 109.5 . . ?
O6 C8 H8AB 109.5 . . ?
H8A C8 H8AB 109.5 . . ?
O6 C8 H8AC 109.5 . . ?
H8A C8 H8AC 109.5 . . ?
H8AB C8 H8AC 109.5 . . ?
C13 O9 C17 117.00(9) . . ?
O7 C9 H9A 109.5 . . ?
O7 C9 H9AB 109.5 . . ?
H9A C9 H9AB 109.5 . . ?
O7 C9 H9AC 109.5 . . ?
H9A C9 H9AC 109.5 . . ?
H9AB C9 H9AC 109.5 . . ?
O3 C10 O4 124.22(10) . . ?
O3 C10 C11 118.16(9) . . ?
O4 C10 C11 117.61(9) . . ?
C16 C11 C12 121.23(10) . . ?
C16 C11 C10 119.09(9) . . ?
C12 C11 C10 119.53(9) . . ?
C13 C12 C11 118.60(10) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
O9 C13 C12 124.42(10) . . ?
O9 C13 C14 114.46(10) . . ?
C12 C13 C14 121.12(10) . . ?
C15 C14 C13 119.15(10) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
O8 C15 C14 124.29(10) . . ?
O8 C15 C16 115.04(9) . . ?
C14 C15 C16 120.65(10) . . ?
C11 C16 C15 119.22(10) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
O9 C17 H17A 109.5 . . ?
O9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C18 H18A 109.5 . . ?
O8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 C20 120.69(12) . . ?
O5 C19 C21 122.15(11) . . ?
C20 C19 C21 117.16(11) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O10A C22 C24 137.1(6) . . ?
O10 C22 C24 116.7(3) . . ?
O10A C22 C23 95.6(7) . . ?
O10 C22 C23 125.1(3) . . ?
C24 C22 C23 117.89(16) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 2.0565(8) . ?
Ru1 O4 2.0601(8) 2_766 ?
Ru1 O3 2.0645(8) . ?
Ru1 O2 2.0683(8) 2_766 ?
Ru1 Ru1 2.26970(18) 2_766 ?
Ru1 O5 2.3351(8) . ?
O1 C1 1.2731(13) . ?
C1 O2 1.2666(13) . ?
C1 C2 1.4930(14) . ?
C2 C7 1.3922(15) . ?
C2 C3 1.3940(15) . ?
O3 C10 1.2672(13) . ?
C3 C4 1.3937(16) . ?
C3 H3 0.9500 . ?
O4 C10 1.2713(13) . ?
C4 O7 1.3659(14) . ?
C4 C5 1.3965(16) . ?
O5 C19 1.2232(14) . ?
C5 C6 1.3961(16) . ?
C5 H5 0.9500 . ?
O6 C6 1.3652(14) . ?
O6 C8 1.4273(14) . ?
C6 C7 1.3871(15) . ?
O7 C9 1.4258(15) . ?
C7 H7 0.9500 . ?
O8 C15 1.3635(13) . ?
O8 C18 1.4320(13) . ?
C8 H8A 0.9800 . ?
C8 H8AB 0.9800 . ?
C8 H8AC 0.9800 . ?
O9 C13 1.3655(13) . ?
O9 C17 1.4304(14) . ?
C9 H9A 0.9800 . ?
C9 H9AB 0.9800 . ?
C9 H9AC 0.9800 . ?
C10 C11 1.4927(15) . ?
C11 C16 1.3852(15) . ?
C11 C12 1.4017(14) . ?
C12 C13 1.3879(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.4021(15) . ?
C14 C15 1.3877(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.3996(15) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4935(17) . ?
C19 C21 1.4978(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O10A 1.220(12) . ?
C22 O10 1.254(3) . ?
C22 C24 1.473(3) . ?
C22 C23 1.503(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
