# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_pb_um_mof_10_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2337818'
loop_
_audit_author_name
_audit_author_address
'Dr Priyabrata Banerjee'
;Principal Scientist, CSIR CMERI and Associate Professor, AcSIR
India
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_audit_creation_date             2022-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 Mn N2 O5, H2 O'
_chemical_formula_sum            'C20 H12 Mn N2 O6'
_chemical_formula_weight         431.26
_chemical_melting_point          ?
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'
Mn Mn -0.5299 2.8052 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   8.4340(3)
_cell_length_b                   12.1634(4)
_cell_length_c                   17.4367(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.576(2)
_cell_angle_gamma                90
_cell_volume                     1758.38(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.12
_cell_measurement_theta_min      3.63
_shelx_estimated_absorpt_T_max   0.592
_shelx_estimated_absorpt_T_min   0.509
_exptl_absorpt_coefficient_mu    6.501
_exptl_absorpt_correction_T_max  0.5849
_exptl_absorpt_correction_T_min  0.4591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1485 before and 0.0865 after correction. The Ratio of minimum to maximum transmission is 0.7849. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1552
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46115
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.634
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CPAD area detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms Diamond'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2985
_reflns_number_total             3209
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT V8.38A (Bruker AXS)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'Bruker SAINT V8.38A (Bruker AXS)'
_computing_molecular_graphics    'Bruker ShelXLe(Huebschle et all. 2011)'
_computing_publication_material  'Bruker ShelXLe(Huebschle et all. 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2018)'
_computing_structure_solution    'SHELXT 2014/5(Sheldrick 2014)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0060(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      0.964
_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)+(0.0866P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O00(H00B,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T)
2.c Idealised tetrahedral OH refined as rotating group:
 O005(H005)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mn01 Mn 0.04824(4) 0.70091(3) 0.66560(2) 0.01450(17) Uani 1 1 d . . . . .
O002 O 0.49107(19) 0.58156(13) 0.74963(9) 0.0202(4) Uani 1 1 d . . . . .
O003 O 0.28426(18) 0.64517(12) 0.66282(9) 0.0194(4) Uani 1 1 d . . . . .
O004 O 0.05929(18) 0.40044(13) 0.43647(9) 0.0203(4) Uani 1 1 d . . . . .
O005 O 0.71394(19) 0.26979(13) 0.60881(9) 0.0200(4) Uani 1 1 d . . . . .
H005 H 0.795045 0.308106 0.626932 0.030 Uiso 1 1 calc GR . . . .
O006 O 0.21155(19) 0.26745(14) 0.40397(9) 0.0214(4) Uani 1 1 d . . . . .
O00 O 0.9662(2) 0.40090(13) 0.64837(10) 0.0242(4) Uani 1 1 d . . . . .
H00B H 0.959809 0.447128 0.609850 0.036 Uiso 1 1 d G . . . .
H00D H 0.973571 0.442182 0.689620 0.036 Uiso 1 1 d G . . . .
N008 N 0.0089(2) 0.84859(16) 0.73678(11) 0.0179(4) Uani 1 1 d . . . . .
N009 N 0.1297(2) 0.84817(15) 0.60419(11) 0.0176(4) Uani 1 1 d . . . . .
C00A C 0.0478(3) 1.14906(19) 0.70501(14) 0.0220(5) Uani 1 1 d . . . . .
H00A H 0.028006 1.217274 0.728052 0.026 Uiso 1 1 calc R . . . .
C00B C 0.3954(3) 0.57717(18) 0.68367(13) 0.0171(5) Uani 1 1 d . . . . .
C00C C 0.2993(3) 0.46313(18) 0.56432(12) 0.0170(5) Uani 1 1 d . . . . .
H00C H 0.205090 0.507396 0.553314 0.020 Uiso 1 1 calc R . . . .
C00D C 0.1065(3) 0.94700(18) 0.63583(13) 0.0171(5) Uani 1 1 d . . . . .
C00E C 0.1118(3) 1.1486(2) 0.63918(14) 0.0232(5) Uani 1 1 d . . . . .
H00E H 0.136071 1.216471 0.616938 0.028 Uiso 1 1 calc R . . . .
C00F C 0.0406(3) 0.94764(18) 0.70647(13) 0.0163(5) Uani 1 1 d . . . . .
C00G C 0.1436(3) 1.04767(19) 0.60254(13) 0.0200(5) Uani 1 1 d . . . . .
C00H C -0.0556(3) 0.8472(2) 0.80054(13) 0.0206(5) Uani 1 1 d . . . . .
H00H H -0.078826 0.778215 0.821580 0.025 Uiso 1 1 calc R . . . .
C00I C 0.5592(3) 0.42211(19) 0.64439(13) 0.0175(5) Uani 1 1 d . . . . .
H00I H 0.640395 0.437820 0.688449 0.021 Uiso 1 1 calc R . . . .
C00J C 0.1901(3) 0.84515(19) 0.53933(13) 0.0208(5) Uani 1 1 d . . . . .
H00J H 0.206587 0.775689 0.517154 0.025 Uiso 1 1 calc R . . . .
C00K C 0.5795(3) 0.33533(19) 0.59509(13) 0.0170(5) Uani 1 1 d . . . . .
C00L C 0.3195(3) 0.37453(18) 0.51611(12) 0.0170(5) Uani 1 1 d . . . . .
C00M C 0.4197(3) 0.48605(18) 0.62913(12) 0.0170(5) Uani 1 1 d . . . . .
C00N C 0.1901(3) 0.34567(18) 0.44781(12) 0.0173(5) Uani 1 1 d . . . . .
C00O C 0.4593(3) 0.31092(18) 0.53152(14) 0.0179(5) Uani 1 1 d . . . . .
H00O H 0.472363 0.250762 0.498492 0.021 Uiso 1 1 calc R . . . .
C00P C 0.0094(3) 1.04828(19) 0.74068(13) 0.0199(5) Uani 1 1 d . . . . .
C00Q C 0.2068(3) 1.0412(2) 0.53306(14) 0.0238(5) Uani 1 1 d . . . . .
H00Q H 0.232704 1.106397 0.507985 0.029 Uiso 1 1 calc R . . . .
C00R C 0.2306(3) 0.9405(2) 0.50208(14) 0.0240(5) Uani 1 1 d . . . . .
H00R H 0.274285 0.935212 0.455708 0.029 Uiso 1 1 calc R . . . .
C00S C -0.0908(3) 0.9433(2) 0.83803(14) 0.0261(6) Uani 1 1 d . . . . .
H00S H -0.137490 0.939032 0.883554 0.031 Uiso 1 1 calc R . . . .
C00T C -0.0578(3) 1.0440(2) 0.80892(15) 0.0255(5) Uani 1 1 d . . . . .
H00T H -0.079899 1.109808 0.834391 0.031 Uiso 1 1 calc R . . . .


_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
Mn01 O002 2.1406(16) 2_556 ?
Mn01 O003 2.1118(16) . ?
Mn01 O004 2.2174(15) 3_566 ?
Mn01 O006 2.3334(16) 3_566 ?
Mn01 N008 2.2424(19) . ?
Mn01 N009 2.2577(19) . ?
Mn01 C00N 2.610(2) 3_566 ?
O002 C00B 1.279(3) . ?
O003 C00B 1.253(3) . ?
O004 C00N 1.273(3) . ?
O005 H005 0.8400 . ?
O005 C00K 1.370(3) . ?
O006 C00N 1.254(3) . ?
O00 H00B 0.8700 . ?
O00 H00D 0.8701 . ?
N008 C00F 1.362(3) . ?
N008 C00H 1.325(3) . ?
N009 C00D 1.352(3) . ?
N009 C00J 1.323(3) . ?
C00A H00A 0.9500 . ?
C00A C00E 1.355(4) . ?
C00A C00P 1.438(3) . ?
C00B C00M 1.499(3) . ?
C00C H00C 0.9500 . ?
C00C C00L 1.396(3) . ?
C00C C00M 1.401(3) . ?
C00D C00F 1.441(3) . ?
C00D C00G 1.414(3) . ?
C00E H00E 0.9500 . ?
C00E C00G 1.432(3) . ?
C00F C00P 1.408(3) . ?
C00G C00Q 1.413(3) . ?
C00H H00H 0.9500 . ?
C00H C00S 1.398(3) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.392(3) . ?
C00I C00M 1.395(3) . ?
C00J H00J 0.9500 . ?
C00J C00R 1.402(3) . ?
C00K C00O 1.390(3) . ?
C00L C00N 1.501(3) . ?
C00L C00O 1.395(3) . ?
C00O H00O 0.9500 . ?
C00P C00T 1.409(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.368(4) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00T 1.374(4) . ?
C00T H00T 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
O002 Mn01 O004 94.87(6) 2_556 3_566 ?
O002 Mn01 O006 102.78(6) 2_556 3_566 ?
O002 Mn01 N008 95.95(7) 2_556 . ?
O002 Mn01 N009 164.73(6) 2_556 . ?
O002 Mn01 C00N 100.41(7) 2_556 3_566 ?
O003 Mn01 O002 93.69(6) . 2_556 ?
O003 Mn01 O004 92.95(6) . 3_566 ?
O003 Mn01 O006 147.15(6) . 3_566 ?
O003 Mn01 N008 120.38(6) . . ?
O003 Mn01 N009 82.73(6) . . ?
O003 Mn01 C00N 120.73(7) . 3_566 ?
O004 Mn01 O006 57.84(6) 3_566 3_566 ?
O004 Mn01 N008 144.03(6) 3_566 . ?
O004 Mn01 N009 100.12(6) 3_566 . ?
O004 Mn01 C00N 29.15(6) 3_566 3_566 ?
O006 Mn01 C00N 28.70(7) 3_566 3_566 ?
N008 Mn01 O006 86.30(6) . 3_566 ?
N008 Mn01 N009 73.49(8) . . ?
N008 Mn01 C00N 114.93(7) . 3_566 ?
N009 Mn01 O006 87.77(6) . 3_566 ?
N009 Mn01 C00N 94.13(7) . 3_566 ?
C00B O002 Mn01 119.82(14) . 2_556 ?
C00B O003 Mn01 149.71(15) . . ?
C00N O004 Mn01 92.81(13) . 3_566 ?
C00K O005 H005 109.5 . . ?
C00N O006 Mn01 88.00(13) . 3_566 ?
H00B O00 H00D 104.5 . . ?
C00F N008 Mn01 115.75(15) . . ?
C00H N008 Mn01 125.40(16) . . ?
C00H N008 C00F 118.54(19) . . ?
C00D N009 Mn01 115.62(15) . . ?
C00J N009 Mn01 125.57(15) . . ?
C00J N009 C00D 118.7(2) . . ?
C00E C00A H00A 119.4 . . ?
C00E C00A C00P 121.3(2) . . ?
C00P C00A H00A 119.4 . . ?
O002 C00B C00M 117.68(19) . . ?
O003 C00B O002 123.2(2) . . ?
O003 C00B C00M 119.08(18) . . ?
C00L C00C H00C 120.4 . . ?
C00L C00C C00M 119.3(2) . . ?
C00M C00C H00C 120.4 . . ?
N009 C00D C00F 117.46(19) . . ?
N009 C00D C00G 122.9(2) . . ?
C00G C00D C00F 119.7(2) . . ?
C00A C00E H00E 119.4 . . ?
C00A C00E C00G 121.2(2) . . ?
C00G C00E H00E 119.4 . . ?
N008 C00F C00D 117.45(19) . . ?
N008 C00F C00P 122.6(2) . . ?
C00P C00F C00D 119.9(2) . . ?
C00D C00G C00E 119.1(2) . . ?
C00Q C00G C00D 116.8(2) . . ?
C00Q C00G C00E 124.1(2) . . ?
N008 C00H H00H 118.8 . . ?
N008 C00H C00S 122.5(2) . . ?
C00S C00H H00H 118.8 . . ?
C00K C00I H00I 120.0 . . ?
C00K C00I C00M 120.0(2) . . ?
C00M C00I H00I 120.0 . . ?
N009 C00J H00J 118.7 . . ?
N009 C00J C00R 122.5(2) . . ?
C00R C00J H00J 118.7 . . ?
O005 C00K C00I 121.68(19) . . ?
O005 C00K C00O 118.3(2) . . ?
C00I C00K C00O 120.0(2) . . ?
C00C C00L C00N 120.5(2) . . ?
C00O C00L C00C 120.28(19) . . ?
C00O C00L C00N 119.2(2) . . ?
C00C C00M C00B 119.7(2) . . ?
C00I C00M C00B 119.99(19) . . ?
C00I C00M C00C 120.2(2) . . ?
O004 C00N Mn01 58.04(10) . 3_566 ?
O004 C00N C00L 118.93(19) . . ?
O006 C00N Mn01 63.30(11) . 3_566 ?
O006 C00N O004 121.33(19) . . ?
O006 C00N C00L 119.7(2) . . ?
C00L C00N Mn01 176.36(16) . 3_566 ?
C00K C00O C00L 120.2(2) . . ?
C00K C00O H00O 119.9 . . ?
C00L C00O H00O 119.9 . . ?
C00F C00P C00A 118.9(2) . . ?
C00F C00P C00T 117.5(2) . . ?
C00T C00P C00A 123.6(2) . . ?
C00G C00Q H00Q 120.2 . . ?
C00R C00Q C00G 119.6(2) . . ?
C00R C00Q H00Q 120.2 . . ?
C00J C00R H00R 120.3 . . ?
C00Q C00R C00J 119.4(2) . . ?
C00Q C00R H00R 120.3 . . ?
C00H C00S H00S 120.1 . . ?
C00T C00S C00H 119.9(2) . . ?
C00T C00S H00S 120.1 . . ?
C00P C00T H00T 120.5 . . ?
C00S C00T C00P 119.0(2) . . ?
C00S C00T H00T 120.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
