# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RuZn-MMOF-1
_database_code_depnum_ccdc_archive 'CCDC 2026257'
loop_
_audit_author_name
_audit_author_address
'Dong Luo' 'Jinan University'
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H40 N8 O8 Ru Zn2'
_chemical_formula_weight         1280.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           134
_space_group_name_H-M_alt        'P 42/n n m'
_space_group_name_Hall           '-P 4ac 2bc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'y, x, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-y, -x, z'
'y-1/2, x-1/2, z'

_cell_length_a                   13.08800(10)
_cell_length_b                   13.08800(10)
_cell_length_c                   24.9634(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4276.12(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(12)
_cell_measurement_reflns_used    6585
_cell_measurement_theta_min      3.7750
_cell_measurement_theta_max      77.7440

_exptl_crystal_description       block
_exptl_crystal_colour            kermesinus
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    2.417
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64510
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(12)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            14475
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         5.097
_diffrn_reflns_theta_max         78.053
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             2374
_reflns_number_gt                2160
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0961P)²+6.6764P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2374
_refine_ls_number_parameters     215
_refine_ls_number_restraints     385
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1870
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

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
Ru01 Ru -0.250000 0.250000 0.250000 0.0278(3) Uani 1 8 d S T P . .
Zn02 Zn -0.250000 0.250000 0.69125(3) 0.0297(3) Uani 1 4 d S T P . .
N003 N -0.250000 0.250000 0.6103(3) 0.055(2) Uani 1 4 d DS T P A .
N004 N -0.35955(19) 0.35955(19) 0.26578(14) 0.0306(7) Uani 1 2 d S T P . .
N006 N -0.250000 0.250000 0.3287(2) 0.0316(12) Uani 1 4 d S T P . .
C007 C -0.3135(2) 0.3135(2) 0.35524(16) 0.0365(10) Uani 1 2 d S T P . .
C008 C -0.3767(2) 0.3767(2) 0.31882(17) 0.0351(10) Uani 1 2 d S T P . .
C00A C -0.4136(3) 0.4136(3) 0.22961(19) 0.0380(10) Uani 1 2 d S T P . .
H00A H -0.402393 0.402393 0.193293 0.046 Uiso 1 2 calc R U P . .
C00B C -0.3150(3) 0.3150(3) 0.41094(19) 0.0470(12) Uani 1 2 d S T P . .
H00B H -0.358799 0.358799 0.429185 0.056 Uiso 1 2 calc R U P . .
C00C C -0.4471(3) 0.4471(3) 0.3363(2) 0.0535(14) Uani 1 2 d S T P . .
H00C H -0.457522 0.457522 0.372722 0.064 Uiso 1 2 calc R U P . .
C00D C -0.4858(3) 0.4858(3) 0.2452(2) 0.0525(15) Uani 1 2 d S T P . .
H00D H -0.522421 0.522421 0.219716 0.063 Uiso 1 2 calc R U P . .
C00E C -0.250000 0.250000 0.4981(3) 0.056(2) Uani 1 4 d DS T P . .
C00F C -0.5019(3) 0.5019(3) 0.2990(2) 0.0601(16) Uani 1 2 d S T P . .
H00F H -0.549849 0.549849 0.310190 0.072 Uiso 1 2 calc R U P . .
C00G C -0.250000 0.250000 0.4390(3) 0.053(2) Uani 1 4 d S T P . .
C00J C -0.199(3) 0.178(2) 0.5817(5) 0.065(9) Uani 0.25 1 d D . P A -1
H00J H -0.175232 0.119601 0.598670 0.078 Uiso 0.25 1 calc R U P A -1
C00K C -0.180(4) 0.192(4) 0.5275(5) 0.065(9) Uani 0.25 1 d D . P A -1
H00K H -0.123643 0.162620 0.511108 0.078 Uiso 0.25 1 calc R U P A -1
O1 O -0.1070(15) 0.24652(11) 0.7037(7) 0.0500(12) Uani 0.25 1 d D U P B -1
C1 C -0.0545(13) 0.24919(8) 0.7442(5) 0.038(3) Uani 0.25 1 d D U P B -1
O2 O 0.5934(12) 0.2402(2) 0.7124(7) 0.0500(12) Uani 0.25 1 d D U P B -1
O3 O 0.6049(16) 0.2469(2) 0.7991(8) 0.0500(12) Uani 0.25 1 d D U P B -1
C3 C 0.5562(12) 0.24410(17) 0.7572(6) 0.030(3) Uani 0.25 1 d D U P B -1
O4 O -0.0853(16) 0.25315(18) 0.7904(6) 0.0500(12) Uani 0.25 1 d D U P B -1
C12 C 0.2929(11) 0.2793(13) 0.8179(7) 0.049(4) Uani 0.25 1 d D U P B -1
H12 H 0.264248 0.293565 0.851190 0.059 Uiso 0.25 1 calc R U P B -1
C13 C 0.3979(11) 0.2759(13) 0.8121(7) 0.052(4) Uani 0.25 1 d D U P B -1
H13 H 0.439960 0.287096 0.841543 0.062 Uiso 0.25 1 calc R U P B -1
C14 C 0.4412(13) 0.256(2) 0.7614(7) 0.045(4) Uani 0.25 1 d D U P B -1
C15 C 0.3796(13) 0.239(2) 0.7171(8) 0.043(5) Uani 0.25 1 d D U P B -1
H15 H 0.408672 0.225701 0.683849 0.051 Uiso 0.25 1 calc R U P B -1
C16 C 0.2723(13) 0.243(3) 0.7229(8) 0.046(4) Uani 0.25 1 d D U P B -1
C17 C 0.2062(11) 0.2267(16) 0.6796(7) 0.051(4) Uani 0.25 1 d D U P B -1
H17 H 0.233775 0.213763 0.645987 0.062 Uiso 0.25 1 calc R U P B -1
C18 C 0.1000(11) 0.2296(15) 0.6854(7) 0.047(4) Uani 0.25 1 d D U P B -1
H18 H 0.057250 0.220455 0.656036 0.056 Uiso 0.25 1 calc R U P B -1
C19 C 0.0598(12) 0.247(2) 0.7364(6) 0.038(3) Uani 0.25 1 d D U P B -1
C1A C 0.1236(12) 0.264(2) 0.7804(8) 0.039(4) Uani 0.25 1 d D U P B -1
H1A H 0.095725 0.276948 0.814007 0.047 Uiso 0.25 1 calc R U P B -1
C1B C 0.2300(13) 0.261(2) 0.7736(8) 0.041(4) Uani 0.25 1 d D U P B -1
C0AA C -0.1622(14) 0.2347(16) 0.5824(4) 0.048(4) Uani 0.25 1 d D . P A -2
H0AA H -0.101083 0.228136 0.601052 0.057 Uiso 0.25 1 calc R U P A -2
C5 C -0.1610(15) 0.2285(17) 0.5267(4) 0.048(4) Uani 0.25 1 d D . P A -2
H5 H -0.101488 0.210217 0.508793 0.057 Uiso 0.25 1 calc R U P A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru01 N006 1.964(6) . ?
Ru01 N006 1.964(6) 11_556 ?
Ru01 N004 2.066(4) . ?
Ru01 N004 2.066(4) 12_566 ?
Ru01 N004 2.066(4) 11_556 ?
Ru01 N004 2.066(4) 2_455 ?
Zn02 O1 1.897(18) . ?
Zn02 N003 2.021(7) . ?
Zn02 Zn02 2.9332(16) 11_557 ?
N003 C00J 1.357(15) . ?
N003 C0AA 1.358(16) . ?
N004 C00A 1.348(6) . ?
N004 C008 1.362(6) . ?
N006 C007 1.350(5) 2_455 ?
N006 C007 1.350(5) . ?
C007 C00B 1.391(6) . ?
C007 C008 1.482(6) . ?
C008 C00C 1.373(6) . ?
C00A C00D 1.391(8) . ?
C00B C00G 1.392(6) . ?
C00C C00F 1.377(8) . ?
C00D C00F 1.376(8) . ?
C00E C00K 1.396(14) . ?
C00E C5 1.395(16) . ?
C00E C00G 1.476(12) . ?
C00J C00K 1.385(18) . ?
O1 C1 1.222(5) . ?
C1 O4 1.223(5) . ?
C1 C19 1.509(15) . ?
O2 C3 1.222(5) . ?
O3 C3 1.225(5) . ?
C3 C14 1.515(15) . ?
C12 C13 1.382(12) . ?
C12 C1B 1.400(12) . ?
C13 C14 1.413(12) . ?
C14 C15 1.385(12) . ?
C15 C16 1.413(11) . ?
C16 C17 1.400(12) . ?
C16 C1B 1.403(11) . ?
C17 C18 1.398(11) . ?
C18 C19 1.395(10) . ?
C19 C1A 1.399(11) . ?
C1A C1B 1.402(11) . ?
C0AA C5 1.392(15) . ?

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
N006 Ru01 N006 180.0 . 11_556 ?
N006 Ru01 N004 79.01(10) . . ?
N006 Ru01 N004 100.99(10) 11_556 . ?
N006 Ru01 N004 100.99(10) . 12_566 ?
N006 Ru01 N004 79.01(10) 11_556 12_566 ?
N004 Ru01 N004 92.08(4) . 12_566 ?
N006 Ru01 N004 100.99(10) . 11_556 ?
N006 Ru01 N004 79.01(10) 11_556 11_556 ?
N004 Ru01 N004 92.08(4) . 11_556 ?
N004 Ru01 N004 158.02(19) 12_566 11_556 ?
N006 Ru01 N004 79.01(10) . 2_455 ?
N006 Ru01 N004 100.99(10) 11_556 2_455 ?
N004 Ru01 N004 158.02(19) . 2_455 ?
N004 Ru01 N004 92.08(4) 12_566 2_455 ?
N004 Ru01 N004 92.08(4) 11_556 2_455 ?
O1 Zn02 N003 99.4(6) . . ?
O1 Zn02 Zn02 80.6(6) . 11_557 ?
N003 Zn02 Zn02 180.0 . 11_557 ?
C00J N003 Zn02 121.8(5) . . ?
C0AA N003 Zn02 120.8(6) . . ?
C00A N004 C008 118.6(4) . . ?
C00A N004 Ru01 126.9(3) . . ?
C008 N004 Ru01 114.5(3) . . ?
C007 N006 C007 121.1(6) 2_455 . ?
C007 N006 Ru01 119.5(3) 2_455 . ?
C007 N006 Ru01 119.5(3) . . ?
N006 C007 C00B 120.6(4) . . ?
N006 C007 C008 112.7(4) . . ?
C00B C007 C008 126.7(4) . . ?
N004 C008 C00C 122.0(4) . . ?
N004 C008 C007 114.3(4) . . ?
C00C C008 C007 123.6(4) . . ?
N004 C00A C00D 121.7(4) . . ?
C007 C00B C00G 119.1(5) . . ?
C008 C00C C00F 119.0(5) . . ?
C00F C00D C00A 118.8(5) . . ?
C00K C00E C00G 121.7(5) . . ?
C5 C00E C00G 120.8(5) . . ?
C00D C00F C00C 120.0(5) . . ?
C00B C00G C00B 119.6(7) . 2_455 ?
C00B C00G C00E 120.2(4) . . ?
C00B C00G C00E 120.2(4) 2_455 . ?
N003 C00J C00K 120.8(17) . . ?
C00J C00K C00E 118.1(16) . . ?
C1 O1 Zn02 133.6(13) . . ?
O1 C1 O4 126.5(14) . . ?
O1 C1 C19 116.8(8) . . ?
O4 C1 C19 116.7(8) . . ?
O2 C3 O3 125.1(14) . . ?
O2 C3 C14 117.6(8) . . ?
O3 C3 C14 117.1(8) . . ?
C13 C12 C1B 119.8(12) . . ?
C12 C13 C14 120.0(12) . . ?
C15 C14 C13 120.7(13) . . ?
C15 C14 C3 120.5(9) . . ?
C13 C14 C3 118.6(9) . . ?
C14 C15 C16 119.5(13) . . ?
C17 C16 C1B 118.6(10) . . ?
C17 C16 C15 122.0(12) . . ?
C1B C16 C15 119.4(10) . . ?
C18 C17 C16 122.1(12) . . ?
C19 C18 C17 118.3(12) . . ?
C18 C19 C1A 121.2(13) . . ?
C18 C19 C1 119.7(8) . . ?
C1A C19 C1 119.1(8) . . ?
C19 C1A C1B 119.5(13) . . ?
C12 C1B C16 120.7(9) . . ?
C12 C1B C1A 119.0(12) . . ?
C16 C1B C1A 120.4(10) . . ?
N003 C0AA C5 122.0(10) . . ?
C0AA C5 C00E 119.3(9) . . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.074




