#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:52:41 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266081 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707038.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_7707038
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         'C38 H40 O10 Ru2'
_chemical_formula_sum            'C38 H40 O10 Ru2'
_chemical_formula_weight         858.84
_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                96.337(8)
_cell_angle_beta                 104.603(8)
_cell_angle_gamma                103.407(8)
_cell_formula_units_Z            1
_cell_length_a                   6.6721(13)
_cell_length_b                   11.701(2)
_cell_length_c                   12.113(2)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    101
_cell_measurement_theta_max      30.0276
_cell_measurement_theta_min      2.2968
_cell_volume                     875.7(3)
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-201n (Sheldrick, 2014)'
_diffrn_ambient_temperature      101
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1059
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34266
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear blue'
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0733P)²+2.1991P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                2845
_reflns_number_total             3195
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d1dt00118c2.cif
_cod_data_source_block           staudo2_0m
_cod_depositor_comments
'Adding full bibliography for 7707038--7707041.cif.'
_cod_database_code               7707038
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_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru Uani 0.35251(5) 0.43980(3) 0.01340(3) 1.000 0.0129(1) d . . .
O1 O Uani 0.5418(5) 0.3997(3) 0.1581(3) 1.000 0.0205(9) d . . .
O2 O Uani 0.8317(5) 0.5186(3) 0.1319(3) 1.000 0.0189(9) d . . .
O3 O Uani 0.3190(5) 0.5818(3) 0.1152(3) 1.000 0.0190(9) d . . .
O4 O Uani 0.6081(5) 0.7023(3) 0.0880(3) 1.000 0.0196(9) d . . .
O5 O Uani 0.0493(6) 0.3123(3) 0.0427(3) 1.000 0.0265(11) d . . .
C1 C Uani 0.7440(7) 0.4469(4) 0.1857(4) 1.000 0.0173(12) d . . .
C2 C Uani 0.8798(7) 0.4152(4) 0.2876(4) 1.000 0.0173(12) d . . .
C3 C Uani 0.7893(8) 0.3567(4) 0.3642(4) 1.000 0.0233(14) d . . .
C4 C Uani 0.9160(9) 0.3280(4) 0.4595(4) 1.000 0.0279(16) d . . .
C5 C Uani 1.1378(8) 0.3542(4) 0.4802(4) 1.000 0.0247(14) d . . .
C6 C Uani 1.2257(8) 0.4108(4) 0.4013(4) 1.000 0.0227(12) d . . .
C7 C Uani 1.0997(7) 0.4415(4) 0.3067(4) 1.000 0.0202(12) d . . .
C8 C Uani 1.2761(9) 0.3261(5) 0.5858(4) 1.000 0.0347(17) d . . .
C9 C Uani 0.4486(7) 0.6827(4) 0.1293(3) 1.000 0.0166(12) d . . .
C10 C Uani 0.4143(7) 0.7856(4) 0.1981(4) 1.000 0.0180(12) d . . .
C11 C Uani 0.2260(8) 0.7717(4) 0.2312(4) 1.000 0.0260(14) d . . .
C12 C Uani 0.1938(9) 0.8673(5) 0.2934(4) 1.000 0.0301(17) d . . .
C13 C Uani 0.3430(9) 0.9777(5) 0.3263(4) 1.000 0.0310(17) d . . .
C14 C Uani 0.5297(9) 0.9898(4) 0.2922(5) 1.000 0.0321(16) d . . .
C15 C Uani 0.5656(8) 0.8956(4) 0.2294(4) 1.000 0.0262(16) d . . .
C16 C Uani 0.3068(11) 1.0809(5) 0.3965(5) 1.000 0.045(2) d . . .
C17 C Uani 0.1852(10) 0.1501(5) 0.0887(6) 1.000 0.0435(19) d . . .
C18 C Uani 0.0166(8) 0.2154(4) 0.0704(4) 1.000 0.0227(14) d . . .
C19 C Uani -0.1940(9) 0.1579(5) 0.0868(5) 1.000 0.0370(17) d . . .
H3 H Uiso 0.63770 0.33640 0.35060 1.000 0.0280 c RU . .
H4 H Uiso 0.85120 0.28970 0.51190 1.000 0.0330 c RU . .
H6 H Uiso 1.37680 0.42870 0.41310 1.000 0.0270 c RU . .
H7 H Uiso 1.16400 0.48090 0.25470 1.000 0.0240 c RU . .
H8A H Uiso 1.21850 0.24280 0.59200 1.000 0.0520 c RU . .
H8B H Uiso 1.27750 0.37900 0.65480 1.000 0.0520 c RU . .
H8C H Uiso 1.42300 0.33810 0.57980 1.000 0.0520 c RU . .
H11 H Uiso 0.12100 0.69670 0.21080 1.000 0.0310 c RU . .
H12 H Uiso 0.06410 0.85730 0.31470 1.000 0.0360 c RU . .
H14 H Uiso 0.63460 1.06490 0.31290 1.000 0.0380 c RU . .
H15 H Uiso 0.69450 0.90590 0.20720 1.000 0.0310 c RU . .
H16A H Uiso 0.32780 1.15050 0.35830 1.000 0.0680 c RU . .
H16B H Uiso 0.40920 1.10000 0.47410 1.000 0.0680 c RU . .
H16C H Uiso 0.15970 1.05950 0.40280 1.000 0.0680 c RU . .
H17A H Uiso 0.12850 0.07260 0.10890 1.000 0.0650 c RU . .
H17B H Uiso 0.31080 0.19700 0.15190 1.000 0.0650 c RU . .
H17C H Uiso 0.22740 0.13750 0.01740 1.000 0.0650 c RU . .
H19A H Uiso -0.29000 0.20980 0.07050 1.000 0.0560 c RU . .
H19B H Uiso -0.17310 0.14500 0.16710 1.000 0.0560 c RU . .
H19C H Uiso -0.25820 0.08110 0.03380 1.000 0.0560 c RU . .
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O3 89.50(14) . . . yes
O1 Ru1 O5 89.15(13) . . . yes
Ru1 Ru1 O1 89.98(10) 2_665 . . yes
O1 Ru1 O2 178.96(14) . . 2_665 yes
O1 Ru1 O4 89.90(14) . . 2_665 yes
O3 Ru1 O5 91.19(13) . . . yes
Ru1 Ru1 O3 89.35(10) 2_665 . . yes
O2 Ru1 O3 90.66(14) 2_665 . . yes
O3 Ru1 O4 179.02(14) . . 2_665 yes
Ru1 Ru1 O5 178.98(10) 2_665 . . yes
O2 Ru1 O5 91.87(13) 2_665 . . yes
O4 Ru1 O5 89.57(13) 2_665 . . yes
Ru1 Ru1 O2 89.00(10) 2_665 . 2_665 yes
Ru1 Ru1 O4 89.89(10) 2_665 . 2_665 yes
O2 Ru1 O4 89.93(14) 2_665 . 2_665 yes
Ru1 O1 C1 117.9(3) . . . yes
Ru1 O2 C1 119.6(3) 2_665 . . yes
Ru1 O3 C9 119.2(3) . . . yes
Ru1 O4 C9 117.5(3) 2_665 . . yes
Ru1 O5 C18 133.1(4) . . . yes
O1 C1 O2 123.6(4) . . . yes
O1 C1 C2 117.7(4) . . . yes
O2 C1 C2 118.8(4) . . . yes
C1 C2 C3 120.9(4) . . . no
C1 C2 C7 120.1(4) . . . no
C3 C2 C7 119.0(4) . . . no
C2 C3 C4 120.9(5) . . . no
C3 C4 C5 120.9(5) . . . no
C4 C5 C6 117.6(4) . . . no
C4 C5 C8 120.8(5) . . . no
C6 C5 C8 121.6(5) . . . no
C5 C6 C7 121.8(5) . . . no
C2 C7 C6 119.9(4) . . . no
O3 C9 O4 124.0(4) . . . yes
O3 C9 C10 118.3(4) . . . yes
O4 C9 C10 117.7(4) . . . yes
C9 C10 C11 119.5(4) . . . no
C9 C10 C15 121.2(4) . . . no
C11 C10 C15 119.3(4) . . . no
C10 C11 C12 119.3(5) . . . no
C11 C12 C13 122.4(6) . . . no
C12 C13 C14 117.4(5) . . . no
C12 C13 C16 121.7(6) . . . no
C14 C13 C16 120.9(5) . . . no
C13 C14 C15 121.4(5) . . . no
C10 C15 C14 120.2(5) . . . no
O5 C18 C17 121.1(5) . . . yes
O5 C18 C19 120.7(5) . . . yes
C17 C18 C19 118.2(5) . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C2 C7 H7 120.00 . . . no
C6 C7 H7 120.00 . . . no
C5 C8 H8A 109.00 . . . no
C5 C8 H8B 109.00 . . . no
C5 C8 H8C 109.00 . . . no
H8A C8 H8B 110.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C11 C12 H12 119.00 . . . no
C13 C12 H12 119.00 . . . no
C13 C14 H14 119.00 . . . no
C15 C14 H14 119.00 . . . no
C10 C15 H15 120.00 . . . no
C14 C15 H15 120.00 . . . no
C13 C16 H16A 109.00 . . . no
C13 C16 H16B 109.00 . . . no
C13 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 110.00 . . . no
C18 C17 H17A 109.00 . . . no
C18 C17 H17B 109.00 . . . no
C18 C17 H17C 110.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
C18 C19 H19A 109.00 . . . no
C18 C19 H19B 109.00 . . . no
C18 C19 H19C 110.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 110.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.056(4) . . yes
Ru1 O3 2.047(4) . . yes
Ru1 O5 2.350(4) . . yes
Ru1 Ru1 2.2585(7) . 2_665 yes
Ru1 O2 2.055(4) . 2_665 yes
Ru1 O4 2.063(4) . 2_665 yes
O1 C1 1.274(6) . . yes
O2 C1 1.248(6) . . yes
O3 C9 1.256(6) . . yes
O4 C9 1.271(6) . . yes
O5 C18 1.205(6) . . yes
C1 C2 1.475(7) . . no
C2 C3 1.388(7) . . no
C2 C7 1.380(7) . . no
C3 C4 1.373(7) . . no
C4 C5 1.390(8) . . no
C5 C6 1.392(7) . . no
C5 C8 1.495(7) . . no
C6 C7 1.376(7) . . no
C9 C10 1.483(6) . . no
C10 C11 1.393(7) . . no
C10 C15 1.384(7) . . no
C11 C12 1.368(7) . . no
C12 C13 1.382(8) . . no
C13 C14 1.390(9) . . no
C13 C16 1.501(8) . . no
C14 C15 1.371(7) . . no
C17 C18 1.486(9) . . no
C18 C19 1.483(8) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7 O3 0.9500 2.4600 3.414(6) 178.00 1_655 yes
C11 H11 O2 0.9500 2.4000 3.338(6) 171.00 1_455 yes
C17 H17B O1 0.9800 2.4900 3.182(7) 127.00 . yes
C17 H17C O4 0.9800 2.5700 3.266(7) 128.00 2_665 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ru1 O1 C1 -90.3(3) . . . . no
O5 Ru1 O1 C1 178.5(3) . . . . no
Ru1 Ru1 O1 C1 -0.9(3) 2_665 . . . no
O4 Ru1 O1 C1 89.0(3) 2_665 . . . no
O1 Ru1 O3 C9 92.1(3) . . . . no
O5 Ru1 O3 C9 -178.8(3) . . . . no
Ru1 Ru1 O3 C9 2.1(3) 2_665 . . . no
O2 Ru1 O3 C9 -86.9(3) 2_665 . . . no
O1 Ru1 O5 C18 -41.5(4) . . . . no
O3 Ru1 O5 C18 -131.0(4) . . . . no
O2 Ru1 O5 C18 138.3(4) 2_665 . . . no
O4 Ru1 O5 C18 48.4(4) 2_665 . . . no
O1 Ru1 Ru1 O2 -0.17(14) . . 2_665 . no
O1 Ru1 Ru1 O4 -90.11(14) . . 2_665 . no
O1 Ru1 Ru1 O1 -180.00(15) . . 2_665 2_665 no
O1 Ru1 Ru1 O3 90.50(14) . . 2_665 2_665 no
O3 Ru1 Ru1 O2 89.33(14) . . 2_665 . no
O3 Ru1 Ru1 O4 -0.61(14) . . 2_665 . no
O3 Ru1 Ru1 O1 -90.50(14) . . 2_665 2_665 no
O3 Ru1 Ru1 O3 -180.00(14) . . 2_665 2_665 no
O2 Ru1 Ru1 O2 179.97(15) 2_665 . 2_665 . no
O2 Ru1 Ru1 O4 90.06(14) 2_665 . 2_665 . no
O4 Ru1 Ru1 O2 -90.06(14) 2_665 . 2_665 . no
O4 Ru1 Ru1 O4 180.0(2) 2_665 . 2_665 . no
O3 Ru1 O2 C1 88.0(4) . . 2_665 2_665 no
O5 Ru1 O2 C1 179.2(4) . . 2_665 2_665 no
O1 Ru1 O4 C9 -89.4(3) . . 2_665 2_665 no
O5 Ru1 O4 C9 -178.5(3) . . 2_665 2_665 no
Ru1 O1 C1 O2 2.3(6) . . . . no
Ru1 O1 C1 C2 -178.3(3) . . . . no
Ru1 O2 C1 O1 -2.5(6) 2_665 . . . no
Ru1 O2 C1 C2 178.1(3) 2_665 . . . no
Ru1 O3 C9 C10 176.7(3) . . . . no
Ru1 O3 C9 O4 -3.2(6) . . . . no
Ru1 O4 C9 C10 -177.5(3) 2_665 . . . no
Ru1 O4 C9 O3 2.5(6) 2_665 . . . no
Ru1 O5 C18 C19 177.5(3) . . . . no
Ru1 O5 C18 C17 -2.7(7) . . . . no
O1 C1 C2 C3 -13.0(7) . . . . no
O2 C1 C2 C3 166.4(4) . . . . no
O1 C1 C2 C7 165.7(4) . . . . no
O2 C1 C2 C7 -14.9(7) . . . . no
C1 C2 C7 C6 -179.4(4) . . . . no
C7 C2 C3 C4 1.8(7) . . . . no
C1 C2 C3 C4 -179.5(4) . . . . no
C3 C2 C7 C6 -0.7(7) . . . . no
C2 C3 C4 C5 -1.6(7) . . . . no
C3 C4 C5 C6 0.3(7) . . . . no
C3 C4 C5 C8 178.2(5) . . . . no
C4 C5 C6 C7 0.8(7) . . . . no
C8 C5 C6 C7 -177.1(5) . . . . no
C5 C6 C7 C2 -0.6(7) . . . . no
O4 C9 C10 C11 171.1(4) . . . . no
O4 C9 C10 C15 -8.4(6) . . . . no
O3 C9 C10 C15 171.6(4) . . . . no
O3 C9 C10 C11 -8.8(6) . . . . no
C9 C10 C15 C14 179.4(4) . . . . no
C9 C10 C11 C12 -179.2(4) . . . . no
C15 C10 C11 C12 0.4(7) . . . . no
C11 C10 C15 C14 -0.1(7) . . . . no
C10 C11 C12 C13 -0.9(8) . . . . no
C11 C12 C13 C16 -178.8(5) . . . . no
C11 C12 C13 C14 1.0(8) . . . . no
C12 C13 C14 C15 -0.7(8) . . . . no
C16 C13 C14 C15 179.1(5) . . . . no
C13 C14 C15 C10 0.3(8) . . . . no
