# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_p21n_a
_database_code_depnum_ccdc_archive 'CCDC 1945385'
loop_
_audit_author_name
_audit_author_address
'Minyoung Yoon'
;Gachon University
South Korea
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Dried-Cobalt Formate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H6 Co3 O12'
_chemical_formula_weight         446.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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 0.0085 0.0048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3355 0.7890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.269(2)
_cell_length_b                   9.848(2)
_cell_length_c                   14.466(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.16(3)
_cell_angle_gamma                90
_cell_volume                     1605.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45220
_cell_measurement_theta_min      2.218
_cell_measurement_theta_max      29.491

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.220
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'synchrotron beam'
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22436
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         29.491
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6283
_reflns_number_gt                5471
_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.
 
 _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       'ADSC Quantum software'
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_reduction        'HKL3000 (Z. Otwinowski and W. Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Material Studio 5.5'
_computing_publication_material  'Material Studio 5.5'
_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)+(0.0599P)²] 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         6283
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Co01 Co 0.25532(2) 0.07826(2) 0.63314(2) 0.00411(5) Uani 1 1 d . . . . .
Co02 Co 0.25966(2) 0.38845(2) 0.68945(2) 0.00470(5) Uani 1 1 d . . . . .
Co03 Co 0.500000 0.000000 0.500000 0.00625(6) Uani 1 2 d S . P . .
Co04 Co 0.500000 0.500000 1.000000 0.00581(6) Uani 1 2 d S . P . .
O005 O 0.19102(9) 0.69917(10) 0.75483(7) 0.00754(17) Uani 1 1 d . . . . .
O006 O 0.64996(9) 0.08448(10) 0.30488(7) 0.00734(17) Uani 1 1 d . . . . .
O007 O 0.18434(9) -0.02787(10) 0.52361(7) 0.00780(17) Uani 1 1 d . . . . .
O008 O 0.34687(9) 0.75580(10) 0.89117(7) 0.00695(17) Uani 1 1 d . . . . .
O009 O 0.37066(9) 0.49415(10) 0.78067(7) 0.00739(17) Uani 1 1 d . . . . .
O00A O 0.18284(10) 0.55865(10) 0.63239(7) 0.01021(19) Uani 1 1 d . . . . .
O00B O 0.39676(9) 0.15376(10) 0.56030(7) 0.00806(17) Uani 1 1 d . . . . .
O00C O 0.38666(10) 0.37722(10) 0.59140(7) 0.01020(19) Uani 1 1 d . . . . .
O00D O 0.48142(10) 0.70868(11) 1.00289(7) 0.01188(19) Uani 1 1 d . . . . .
O00E O 0.47635(10) 0.10507(12) 0.37668(8) 0.0130(2) Uani 1 1 d . . . . .
O00F O 0.35151(9) -0.11589(11) 0.46699(8) 0.0117(2) Uani 1 1 d . . . . .
O00G O 0.54254(10) 0.50628(12) 0.85998(8) 0.0125(2) Uani 1 1 d . . . . .
C00H C 0.16926(13) 0.67104(14) 0.67019(10) 0.0092(2) Uani 1 1 d . . . . .
H00H H 0.139827 0.742741 0.632255 0.011 Uiso 1 1 calc R U . . .
C00I C 0.42814(12) 0.27788(14) 0.55008(10) 0.0093(2) Uani 1 1 d . . . . .
H00I H 0.488693 0.295556 0.506949 0.011 Uiso 1 1 calc R U . . .
C00J C 0.54541(13) 0.13034(15) 0.31341(10) 0.0107(2) Uani 1 1 d . . . . .
H00J H 0.517259 0.190246 0.266397 0.013 Uiso 1 1 calc R U . . .
C00K C 0.24257(12) -0.10716(14) 0.47062(10) 0.0094(2) Uani 1 1 d . . . . .
H00K H 0.197482 -0.164475 0.430441 0.011 Uiso 1 1 calc R U . . .
C00L C 0.42307(13) 0.78829(14) 0.95381(10) 0.0102(2) Uani 1 1 d . . . . .
H00L H 0.436243 0.882504 0.963706 0.012 Uiso 1 1 calc R U . . .
C00M C 0.48364(12) 0.48715(14) 0.78846(10) 0.0097(2) Uani 1 1 d . . . . .
H00M H 0.525980 0.465258 0.734328 0.012 Uiso 1 1 calc R U . . .


_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
Co01 O007 2.0473(11) . ?
Co01 O00B 2.0668(11) . ?
Co01 O009 2.0805(11) 2_546 ?
Co01 O005 2.0905(11) 2_546 ?
Co01 O006 2.1149(11) 3_656 ?
Co01 O008 2.1190(10) 2_546 ?
Co02 O00C 2.0383(12) . ?
Co02 O00A 2.0520(11) . ?
Co02 O009 2.0790(11) . ?
Co02 O005 2.1012(10) 2_546 ?
Co02 O008 2.1099(11) 2_546 ?
Co02 O006 2.1144(12) 4_566 ?
Co03 O00F 2.0732(11) 3_656 ?
Co03 O00F 2.0732(11) . ?
Co03 O00E 2.0748(12) . ?
Co03 O00E 2.0749(12) 3_656 ?
Co03 O00B 2.1091(11) . ?
Co03 O00B 2.1091(11) 3_656 ?
Co04 O00D 2.0662(12) 3_667 ?
Co04 O00D 2.0662(12) . ?
Co04 O00G 2.0918(12) . ?
Co04 O00G 2.0919(12) 3_667 ?
Co04 O007 2.1163(11) 4_666 ?
Co04 O007 2.1163(11) 2_556 ?
O005 C00H 1.2743(17) . ?
O006 C00J 1.2702(17) . ?
O007 C00K 1.2838(17) . ?
O008 C00L 1.2764(17) . ?
O009 C00M 1.2777(17) . ?
O00A C00H 1.2453(17) . ?
O00B C00I 1.2818(17) . ?
O00C C00I 1.2426(16) . ?
O00D C00L 1.2378(17) . ?
O00E C00J 1.2386(18) . ?
O00F C00K 1.2329(17) . ?
O00G C00M 1.2324(18) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?

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
O007 Co01 O00B 94.72(4) . . ?
O007 Co01 O009 89.99(4) . 2_546 ?
O00B Co01 O009 172.51(4) . 2_546 ?
O007 Co01 O005 173.27(4) . 2_546 ?
O00B Co01 O005 88.65(4) . 2_546 ?
O009 Co01 O005 87.27(4) 2_546 2_546 ?
O007 Co01 O006 97.30(4) . 3_656 ?
O00B Co01 O006 95.80(4) . 3_656 ?
O009 Co01 O006 77.81(4) 2_546 3_656 ?
O005 Co01 O006 88.13(4) 2_546 3_656 ?
O007 Co01 O008 95.18(4) . 2_546 ?
O00B Co01 O008 92.33(4) . 2_546 ?
O009 Co01 O008 93.03(4) 2_546 2_546 ?
O005 Co01 O008 78.84(4) 2_546 2_546 ?
O006 Co01 O008 164.47(4) 3_656 2_546 ?
O00C Co02 O00A 93.49(4) . . ?
O00C Co02 O009 92.69(4) . . ?
O00A Co02 O009 95.16(5) . . ?
O00C Co02 O005 92.00(4) . 2_546 ?
O00A Co02 O005 170.07(4) . 2_546 ?
O009 Co02 O005 92.85(4) . 2_546 ?
O00C Co02 O008 88.93(4) . 2_546 ?
O00A Co02 O008 93.02(4) . 2_546 ?
O009 Co02 O008 171.55(4) . 2_546 ?
O005 Co02 O008 78.81(4) 2_546 2_546 ?
O00C Co02 O006 170.52(4) . 4_566 ?
O00A Co02 O006 88.05(4) . 4_566 ?
O009 Co02 O006 77.85(4) . 4_566 ?
O005 Co02 O006 87.89(4) 2_546 4_566 ?
O008 Co02 O006 100.34(4) 2_546 4_566 ?
O00F Co03 O00F 180.0 3_656 . ?
O00F Co03 O00E 90.72(5) 3_656 . ?
O00F Co03 O00E 89.28(5) . . ?
O00F Co03 O00E 89.28(5) 3_656 3_656 ?
O00F Co03 O00E 90.72(5) . 3_656 ?
O00E Co03 O00E 180.0 . 3_656 ?
O00F Co03 O00B 87.65(4) 3_656 . ?
O00F Co03 O00B 92.35(4) . . ?
O00E Co03 O00B 86.28(4) . . ?
O00E Co03 O00B 93.72(4) 3_656 . ?
O00F Co03 O00B 92.35(4) 3_656 3_656 ?
O00F Co03 O00B 87.65(4) . 3_656 ?
O00E Co03 O00B 93.72(4) . 3_656 ?
O00E Co03 O00B 86.28(4) 3_656 3_656 ?
O00B Co03 O00B 180.0 . 3_656 ?
O00D Co04 O00D 180.0 3_667 . ?
O00D Co04 O00G 89.11(4) 3_667 . ?
O00D Co04 O00G 90.89(4) . . ?
O00D Co04 O00G 90.89(4) 3_667 3_667 ?
O00D Co04 O00G 89.11(4) . 3_667 ?
O00G Co04 O00G 180.0 . 3_667 ?
O00D Co04 O007 91.88(4) 3_667 4_666 ?
O00D Co04 O007 88.12(4) . 4_666 ?
O00G Co04 O007 84.78(5) . 4_666 ?
O00G Co04 O007 95.22(5) 3_667 4_666 ?
O00D Co04 O007 88.12(4) 3_667 2_556 ?
O00D Co04 O007 91.88(4) . 2_556 ?
O00G Co04 O007 95.22(5) . 2_556 ?
O00G Co04 O007 84.78(5) 3_667 2_556 ?
O007 Co04 O007 180.0 4_666 2_556 ?
C00H O005 Co01 131.91(9) . 2_556 ?
C00H O005 Co02 127.28(9) . 2_556 ?
Co01 O005 Co02 97.92(4) 2_556 2_556 ?
C00J O006 Co02 126.17(9) . 4_665 ?
C00J O006 Co01 133.58(10) . 3_656 ?
Co02 O006 Co01 97.60(4) 4_665 3_656 ?
C00K O007 Co01 125.19(9) . . ?
C00K O007 Co04 119.63(9) . 2_546 ?
Co01 O007 Co04 115.18(5) . 2_546 ?
C00L O008 Co02 127.18(9) . 2_556 ?
C00L O008 Co01 132.86(9) . 2_556 ?
Co02 O008 Co01 96.77(4) 2_556 2_556 ?
C00M O009 Co02 127.93(9) . . ?
C00M O009 Co01 131.26(10) . 2_556 ?
Co02 O009 Co01 99.82(4) . 2_556 ?
C00H O00A Co02 127.15(9) . . ?
C00I O00B Co01 128.26(9) . . ?
C00I O00B Co03 118.76(9) . . ?
Co01 O00B Co03 112.96(5) . . ?
C00I O00C Co02 130.82(9) . . ?
C00L O00D Co04 132.16(9) . . ?
C00J O00E Co03 131.59(10) . . ?
C00K O00F Co03 138.73(10) . . ?
C00M O00G Co04 132.71(10) . . ?
O00A C00H O005 126.31(13) . . ?
O00A C00H H00H 116.8 . . ?
O005 C00H H00H 116.8 . . ?
O00C C00I O00B 126.01(13) . . ?
O00C C00I H00I 117.0 . . ?
O00B C00I H00I 117.0 . . ?
O00E C00J O006 126.75(14) . . ?
O00E C00J H00J 116.6 . . ?
O006 C00J H00J 116.6 . . ?
O00F C00K O007 126.10(13) . . ?
O00F C00K H00K 117.0 . . ?
O007 C00K H00K 117.0 . . ?
O00D C00L O008 126.18(13) . . ?
O00D C00L H00L 116.9 . . ?
O008 C00L H00L 116.9 . . ?
O00G C00M O009 125.78(14) . . ?
O00G C00M H00M 117.1 . . ?
O009 C00M H00M 117.1 . . ?

_refine_diff_density_max         0.623
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.188



# start Validation Reply Form
_vrf_PLAT601_p21n_a              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 238 Ang**3
RESPONSE: This is a metal-organic framework structure without solvent.
Therefore, this framework can have large void space in the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_p21n_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1945386'
loop_
_audit_author_name
_audit_author_address
'Minyoung Yoon'
;Gachon University
South Korea
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Dried-Magnesium Formate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H6 Mg3 O12'
_chemical_formula_weight         343.04

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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0488 0.0362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.350(2)
_cell_length_b                   9.864(2)
_cell_length_c                   14.566(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.40(3)
_cell_angle_gamma                90
_cell_volume                     1630.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    32872
_cell_measurement_theta_min      2.695
_cell_measurement_theta_max      29.518

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    0.222
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.70001
_diffrn_radiation_type           synchrotron
_diffrn_source                   'synchrotron beam'
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16423
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.695
_diffrn_reflns_theta_max         29.518
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4733
_reflns_number_gt                3898
_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. 
  
 _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       'ADSC Quantum software'
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_reduction        'HKL3000 (Z. Otwinowski and W. Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Material Studio 5.5'
_computing_publication_material  'Material Studio 5.5'
_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)+(0.1050P)²+0.2972P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.090(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4733
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1575
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mg01 Mg 0.500000 0.500000 0.000000 0.0194(2) Uani 1 2 d S . P . .
Mg02 Mg 0.74363(5) 0.07805(6) 0.36519(4) 0.01791(16) Uani 1 1 d . . . . .
Mg03 Mg 0.500000 0.000000 0.500000 0.0199(2) Uani 1 2 d S . P . .
Mg04 Mg 0.73952(5) 0.38744(6) 0.30942(4) 0.01839(16) Uani 1 1 d . . . . .
O005 O 0.80776(10) 0.69922(12) 0.24687(8) 0.0199(3) Uani 1 1 d . . . . .
O006 O 0.63112(10) 0.49277(12) 0.21980(9) 0.0199(3) Uani 1 1 d . . . . .
O007 O 0.65707(10) 0.75507(12) 0.11166(8) 0.0202(3) Uani 1 1 d . . . . .
O008 O 0.81688(10) -0.02573(12) 0.47501(8) 0.0201(3) Uani 1 1 d . . . . .
O009 O 0.65084(10) -0.08257(12) 0.30376(8) 0.0199(3) Uani 1 1 d . . . . .
O00A O 0.60149(10) 0.15110(12) 0.43722(8) 0.0205(3) Uani 1 1 d . . . . .
O00B O 0.81404(11) 0.55590(12) 0.36611(9) 0.0223(3) Uani 1 1 d . . . . .
O00C O 0.61103(11) 0.37251(12) 0.40277(9) 0.0228(3) Uani 1 1 d . . . . .
O00D O 0.64969(11) -0.10520(13) 0.53333(9) 0.0241(3) Uani 1 1 d . . . . .
O00E O 0.48326(11) -0.10752(13) 0.37976(9) 0.0255(3) Uani 1 1 d . . . . .
O00F O 0.51931(11) 0.70724(13) 0.00360(9) 0.0240(3) Uani 1 1 d . . . . .
O00G O 0.46269(11) 0.49846(13) 0.13750(9) 0.0245(3) Uani 1 1 d . . . . .
C00H C 0.82948(14) 0.66877(17) 0.33065(12) 0.0214(3) Uani 1 1 d . . . . .
H00H H 0.860155 0.738535 0.369320 0.026 Uiso 1 1 calc R U . . .
C00I C 0.56902(15) 0.27519(17) 0.44433(12) 0.0224(3) Uani 1 1 d . . . . .
H00I H 0.507141 0.293995 0.485194 0.027 Uiso 1 1 calc R U . . .
C00J C 0.51974(14) 0.48254(18) 0.20976(12) 0.0221(3) Uani 1 1 d . . . . .
H00J H 0.476654 0.460627 0.262848 0.027 Uiso 1 1 calc R U . . .
C00K C 0.54929(15) -0.13293(18) 0.31588(12) 0.0234(3) Uani 1 1 d . . . . .
H00K H 0.521452 -0.196430 0.271368 0.028 Uiso 1 1 calc R U . . .
C00L C 0.75804(15) -0.09991(18) 0.52954(12) 0.0222(3) Uani 1 1 d . . . . .
H00L H 0.801855 -0.156063 0.570914 0.027 Uiso 1 1 calc R U . . .
C00M C 0.57822(15) 0.78710(18) 0.05091(12) 0.0230(3) Uani 1 1 d . . . . .
H00M H 0.563893 0.881023 0.041497 0.028 Uiso 1 1 calc R U . . .


_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
Mg01 O00F 2.0564(13) 3_665 ?
Mg01 O00F 2.0564(13) . ?
Mg01 O00G 2.0573(14) . ?
Mg01 O00G 2.0573(14) 3_665 ?
Mg01 O008 2.1165(12) 4_565 ?
Mg01 O008 2.1165(12) 2_655 ?
Mg01 Mg02 3.5547(11) 4_565 ?
Mg01 Mg02 3.5547(11) 2_655 ?
Mg02 O008 2.0574(14) . ?
Mg02 O00A 2.0750(13) . ?
Mg02 O006 2.0850(14) 2_645 ?
Mg02 O009 2.0914(13) . ?
Mg02 O005 2.0944(13) 2_645 ?
Mg02 O007 2.1010(13) 2_645 ?
Mg02 Mg04 3.1582(10) . ?
Mg02 Mg04 3.1724(9) 2_645 ?
Mg02 Mg03 3.5158(11) . ?
Mg03 O00D 2.0393(13) . ?
Mg03 O00D 2.0393(13) 3_656 ?
Mg03 O00E 2.0523(13) 3_656 ?
Mg03 O00E 2.0524(13) . ?
Mg03 O00A 2.1062(12) 3_656 ?
Mg03 O00A 2.1062(12) . ?
Mg04 O00C 2.0235(14) . ?
Mg04 O00B 2.0308(14) . ?
Mg04 O006 2.0539(14) . ?
Mg04 O007 2.0828(13) 2_645 ?
Mg04 O005 2.0942(13) 2_645 ?
Mg04 O009 2.1106(14) 2_655 ?
O005 C00H 1.275(2) . ?
O006 C00J 1.273(2) . ?
O007 C00M 1.283(2) . ?
O008 C00L 1.280(2) . ?
O009 C00K 1.271(2) . ?
O00A C00I 1.283(2) . ?
O00B C00H 1.242(2) . ?
O00C C00I 1.237(2) . ?
O00D C00L 1.233(2) . ?
O00E C00K 1.235(2) . ?
O00F C00M 1.233(2) . ?
O00G C00J 1.232(2) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?

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
O00F Mg01 O00F 180.0 3_665 . ?
O00F Mg01 O00G 89.60(5) 3_665 . ?
O00F Mg01 O00G 90.40(5) . . ?
O00F Mg01 O00G 90.40(5) 3_665 3_665 ?
O00F Mg01 O00G 89.61(5) . 3_665 ?
O00G Mg01 O00G 180.0 . 3_665 ?
O00F Mg01 O008 90.64(5) 3_665 4_565 ?
O00F Mg01 O008 89.36(5) . 4_565 ?
O00G Mg01 O008 86.77(5) . 4_565 ?
O00G Mg01 O008 93.23(6) 3_665 4_565 ?
O00F Mg01 O008 89.36(5) 3_665 2_655 ?
O00F Mg01 O008 90.64(5) . 2_655 ?
O00G Mg01 O008 93.23(5) . 2_655 ?
O00G Mg01 O008 86.77(6) 3_665 2_655 ?
O008 Mg01 O008 180.00(7) 4_565 2_655 ?
O00F Mg01 Mg02 71.66(3) 3_665 4_565 ?
O00F Mg01 Mg02 108.34(3) . 4_565 ?
O00G Mg01 Mg02 110.55(4) . 4_565 ?
O00G Mg01 Mg02 69.45(4) 3_665 4_565 ?
O008 Mg01 Mg02 31.11(4) 4_565 4_565 ?
O008 Mg01 Mg02 148.89(3) 2_655 4_565 ?
O00F Mg01 Mg02 108.34(3) 3_665 2_655 ?
O00F Mg01 Mg02 71.66(3) . 2_655 ?
O00G Mg01 Mg02 69.45(4) . 2_655 ?
O00G Mg01 Mg02 110.55(4) 3_665 2_655 ?
O008 Mg01 Mg02 148.89(3) 4_565 2_655 ?
O008 Mg01 Mg02 31.11(4) 2_655 2_655 ?
Mg02 Mg01 Mg02 180.000(15) 4_565 2_655 ?
O008 Mg02 O00A 94.82(5) . . ?
O008 Mg02 O006 89.57(5) . 2_645 ?
O00A Mg02 O006 171.96(6) . 2_645 ?
O008 Mg02 O009 98.36(6) . . ?
O00A Mg02 O009 95.15(5) . . ?
O006 Mg02 O009 77.52(5) 2_645 . ?
O008 Mg02 O005 171.66(5) . 2_645 ?
O00A Mg02 O005 89.47(5) . 2_645 ?
O006 Mg02 O005 87.04(5) 2_645 2_645 ?
O009 Mg02 O005 88.35(5) . 2_645 ?
O008 Mg02 O007 94.80(5) . 2_645 ?
O00A Mg02 O007 92.92(5) . 2_645 ?
O006 Mg02 O007 93.42(5) 2_645 2_645 ?
O009 Mg02 O007 163.91(6) . 2_645 ?
O005 Mg02 O007 77.81(5) 2_645 2_645 ?
O008 Mg02 Mg04 133.15(4) . . ?
O00A Mg02 Mg04 77.75(4) . . ?
O006 Mg02 Mg04 104.07(4) 2_645 . ?
O009 Mg02 Mg04 128.16(4) . . ?
O005 Mg02 Mg04 41.06(4) 2_645 . ?
O007 Mg02 Mg04 40.77(4) 2_645 . ?
O008 Mg02 Mg04 107.29(4) . 2_645 ?
O00A Mg02 Mg04 132.38(4) . 2_645 ?
O006 Mg02 Mg04 39.60(4) 2_645 2_645 ?
O009 Mg02 Mg04 41.20(4) . 2_645 ?
O005 Mg02 Mg04 74.60(4) 2_645 2_645 ?
O007 Mg02 Mg04 125.35(4) 2_645 2_645 ?
Mg04 Mg02 Mg04 111.55(2) . 2_645 ?
O008 Mg02 Mg03 76.42(4) . . ?
O00A Mg02 Mg03 33.04(3) . . ?
O006 Mg02 Mg03 143.16(4) 2_645 . ?
O009 Mg02 Mg03 71.24(4) . . ?
O005 Mg02 Mg03 110.64(4) 2_645 . ?
O007 Mg02 Mg03 121.23(4) 2_645 . ?
Mg04 Mg02 Mg03 110.390(18) . . ?
Mg04 Mg02 Mg03 112.44(3) 2_645 . ?
O008 Mg02 Mg01 32.11(4) . 2_645 ?
O00A Mg02 Mg01 115.59(4) . 2_645 ?
O006 Mg02 Mg01 71.32(4) 2_645 2_645 ?
O009 Mg02 Mg01 117.98(4) . 2_645 ?
O005 Mg02 Mg01 139.70(4) 2_645 2_645 ?
O007 Mg02 Mg01 70.29(4) 2_645 2_645 ?
Mg04 Mg02 Mg01 110.985(19) . 2_645 ?
Mg04 Mg02 Mg01 104.47(3) 2_645 2_645 ?
Mg03 Mg02 Mg01 106.76(2) . 2_645 ?
O00D Mg03 O00D 180.00(6) . 3_656 ?
O00D Mg03 O00E 90.04(6) . 3_656 ?
O00D Mg03 O00E 89.96(6) 3_656 3_656 ?
O00D Mg03 O00E 89.96(6) . . ?
O00D Mg03 O00E 90.04(6) 3_656 . ?
O00E Mg03 O00E 180.0 3_656 . ?
O00D Mg03 O00A 89.88(5) . 3_656 ?
O00D Mg03 O00A 90.12(5) 3_656 3_656 ?
O00E Mg03 O00A 92.03(5) 3_656 3_656 ?
O00E Mg03 O00A 87.97(5) . 3_656 ?
O00D Mg03 O00A 90.12(5) . . ?
O00D Mg03 O00A 89.88(5) 3_656 . ?
O00E Mg03 O00A 87.97(5) 3_656 . ?
O00E Mg03 O00A 92.03(5) . . ?
O00A Mg03 O00A 180.0 3_656 . ?
O00D Mg03 Mg02 65.31(4) . . ?
O00D Mg03 Mg02 114.69(4) 3_656 . ?
O00E Mg03 Mg02 107.81(4) 3_656 . ?
O00E Mg03 Mg02 72.19(4) . . ?
O00A Mg03 Mg02 147.50(3) 3_656 . ?
O00A Mg03 Mg02 32.50(3) . . ?
O00D Mg03 Mg02 114.69(4) . 3_656 ?
O00D Mg03 Mg02 65.31(4) 3_656 3_656 ?
O00E Mg03 Mg02 72.19(4) 3_656 3_656 ?
O00E Mg03 Mg02 107.81(4) . 3_656 ?
O00A Mg03 Mg02 32.50(3) 3_656 3_656 ?
O00A Mg03 Mg02 147.50(3) . 3_656 ?
Mg02 Mg03 Mg02 180.0 . 3_656 ?
O00C Mg04 O00B 94.94(6) . . ?
O00C Mg04 O006 91.92(6) . . ?
O00B Mg04 O006 94.68(6) . . ?
O00C Mg04 O007 89.38(5) . 2_645 ?
O00B Mg04 O007 93.73(6) . 2_645 ?
O006 Mg04 O007 171.35(6) . 2_645 ?
O00C Mg04 O005 90.95(5) . 2_645 ?
O00B Mg04 O005 169.99(6) . 2_645 ?
O006 Mg04 O005 93.20(5) . 2_645 ?
O007 Mg04 O005 78.22(5) 2_645 2_645 ?
O00C Mg04 O009 169.59(6) . 2_655 ?
O00B Mg04 O009 87.44(5) . 2_655 ?
O006 Mg04 O009 77.77(5) . 2_655 ?
O007 Mg04 O009 100.60(5) 2_645 2_655 ?
O005 Mg04 O009 88.21(5) 2_645 2_655 ?
O00C Mg04 Mg02 76.30(4) . . ?
O00B Mg04 Mg02 133.05(5) . . ?
O006 Mg04 Mg02 131.08(4) . . ?
O007 Mg04 Mg02 41.20(4) 2_645 . ?
O005 Mg04 Mg02 41.07(4) 2_645 . ?
O009 Mg04 Mg02 109.33(4) 2_655 . ?
O00C Mg04 Mg02 129.83(5) . 2_655 ?
O00B Mg04 Mg02 78.95(4) . 2_655 ?
O006 Mg04 Mg02 40.32(4) . 2_655 ?
O007 Mg04 Mg02 140.34(4) 2_645 2_655 ?
O005 Mg04 Mg02 103.38(4) 2_645 2_655 ?
O009 Mg04 Mg02 40.75(4) 2_655 2_655 ?
Mg02 Mg04 Mg02 141.09(2) . 2_655 ?
C00H O005 Mg04 128.71(11) . 2_655 ?
C00H O005 Mg02 130.93(11) . 2_655 ?
Mg04 O005 Mg02 97.87(5) 2_655 2_655 ?
C00J O006 Mg04 127.63(11) . . ?
C00J O006 Mg02 130.80(12) . 2_655 ?
Mg04 O006 Mg02 100.07(6) . 2_655 ?
C00M O007 Mg04 126.92(11) . 2_655 ?
C00M O007 Mg02 132.69(11) . 2_655 ?
Mg04 O007 Mg02 98.03(6) 2_655 2_655 ?
C00L O008 Mg02 124.05(11) . . ?
C00L O008 Mg01 119.14(11) . 2_645 ?
Mg02 O008 Mg01 116.78(6) . 2_645 ?
C00K O009 Mg02 133.26(12) . . ?
C00K O009 Mg04 127.42(12) . 2_645 ?
Mg02 O009 Mg04 98.05(5) . 2_645 ?
C00I O00A Mg02 126.90(11) . . ?
C00I O00A Mg03 118.61(10) . . ?
Mg02 O00A Mg03 114.46(6) . . ?
C00H O00B Mg04 128.76(12) . . ?
C00I O00C Mg04 132.71(12) . . ?
C00L O00D Mg03 142.52(12) . . ?
C00K O00E Mg03 134.65(12) . . ?
C00M O00F Mg01 134.86(12) . . ?
C00J O00G Mg01 135.73(12) . . ?
O00B C00H O005 125.70(16) . . ?
O00B C00H H00H 117.1 . . ?
O005 C00H H00H 117.1 . . ?
O00C C00I O00A 125.88(15) . . ?
O00C C00I H00I 117.1 . . ?
O00A C00I H00I 117.1 . . ?
O00G C00J O006 125.99(17) . . ?
O00G C00J H00J 117.0 . . ?
O006 C00J H00J 117.0 . . ?
O00E C00K O009 126.47(17) . . ?
O00E C00K H00K 116.8 . . ?
O009 C00K H00K 116.8 . . ?
O00D C00L O008 126.01(16) . . ?
O00D C00L H00L 117.0 . . ?
O008 C00L H00L 117.0 . . ?
O00F C00M O007 126.01(16) . . ?
O00F C00M H00M 117.0 . . ?
O007 C00M H00M 117.0 . . ?

_refine_diff_density_max         0.794
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.111


# start Validation Reply Form
_vrf_PLAT601_p21n_a              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .
RESPONSE: This is a metal-organic framework structure without solvent.
Therefore, this framework can have large void space in the structure.
;
# end Validation Reply Form


