# Electronic Supplementary Material (ESI) for Environmental Science: Nano.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_MnPO
_database_code_depnum_ccdc_archive 'CCDC 2114794'
loop_
_audit_author_name
_audit_author_address
'Mingxia Deng'
;Shanghai Institute of Ceramics
China
;
_audit_update_record             
;
2021-10-10 deposited with the CCDC.	2022-01-24 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            'H2 Mn1.25 O5 P'
_chemical_formula_weight         181.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   17.6182(8)
_cell_length_b                   9.1333(4)
_cell_length_c                   9.4921(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.532(2)
_cell_angle_gamma                90
_cell_volume                     1517.48(12)
_cell_formula_units_Z            16
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    200
_cell_measurement_theta_min      7
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.181
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.585
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15794
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.327
_diffrn_reflns_theta_max         30.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2328
_reflns_number_gt                2174
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0347P)²+2.4312P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0047(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2328
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0591
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002

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
Mn1 Mn 0.500000 0.39705(4) 0.250000 0.00898(9) Uani 1 2 d S T P . .
Mn2 Mn 0.82528(2) 0.97199(3) 0.63502(3) 0.00957(8) Uani 1 1 d . . . . .
H2 H 0.486(2) 0.770(3) 0.009(4) 0.040(9) Uiso 1 1 d . . . . .
Mn3 Mn 0.68164(2) 0.91119(3) 0.31502(3) 0.00985(8) Uani 1 1 d . . . . .
P1 P 0.83940(2) 0.74003(4) 0.37169(4) 0.00594(9) Uani 1 1 d . . . . .
P2 P 0.58286(2) 0.67879(4) 0.08966(4) 0.00726(10) Uani 1 1 d . . . . .
O1 O 0.74051(8) 1.08048(14) 0.47014(14) 0.0124(2) Uani 1 1 d . . . . .
O2 O 0.79806(7) 0.86697(13) 0.28911(13) 0.0107(2) Uani 1 1 d . . . . .
O3 O 0.57710(7) 0.56727(14) 0.20635(13) 0.0125(2) Uani 1 1 d . . . . .
O4 O 0.79838(7) 0.59635(12) 0.32657(13) 0.0105(2) Uani 1 1 d . . . . .
H4 H 0.711(2) 1.125(4) 0.514(4) 0.055(11) Uiso 1 1 d . . . . .
O5 O 0.57653(8) 1.01059(17) 0.34869(18) 0.0217(3) Uani 1 1 d . . . . .
H5 H 0.564(3) 1.057(5) 0.287(5) 0.076(14) Uiso 1 1 d . . . . .
O6 O 0.51223(8) 0.78405(15) 0.08053(15) 0.0166(3) Uani 1 1 d . . . . .
H6 H 0.7567(18) 1.141(3) 0.422(3) 0.033(8) Uiso 1 1 d . . . . .
O7 O 0.83636(7) 0.76420(13) 0.53261(12) 0.0094(2) Uani 1 1 d . . . . .
O8 O 0.65421(7) 0.77084(14) 0.13261(13) 0.0128(2) Uani 1 1 d . . . . .
O9 O 0.92400(7) 0.73486(13) 0.34188(13) 0.0099(2) Uani 1 1 d . . . . .
O10 O 0.58420(7) 0.60710(14) -0.05487(13) 0.0121(2) Uani 1 1 d . . . . .


_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
Mn1 O3 2.1358(13) 2_655 ?
Mn1 O3 2.1358(13) . ?
Mn1 O10 2.2378(12) 6_566 ?
Mn1 O10 2.2378(12) 5_665 ?
Mn1 O9 2.2391(12) 3_445 ?
Mn1 O9 2.2391(12) 4_645 ?
Mn2 O7 2.1512(12) . ?
Mn2 O2 2.1662(12) 6_576 ?
Mn2 O3 2.1828(12) 7_666 ?
Mn2 O10 2.2183(13) 4_655 ?
Mn2 O1 2.2650(13) . ?
Mn2 O4 2.3347(12) 7_666 ?
Mn3 O5 2.1190(15) . ?
Mn3 O2 2.1320(12) . ?
Mn3 O8 2.1643(12) . ?
Mn3 O7 2.2052(12) 7_666 ?
Mn3 O4 2.2131(12) 4_655 ?
Mn3 O1 2.2993(13) . ?
P1 O4 1.5353(12) . ?
P1 O2 1.5359(12) . ?
P1 O9 1.5492(12) . ?
P1 O7 1.5503(12) . ?
P2 O3 1.5167(13) . ?
P2 O10 1.5227(13) . ?
P2 O8 1.5286(12) . ?
P2 O6 1.5671(14) . ?

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
O3 Mn1 O3 86.58(7) 2_655 . ?
O3 Mn1 O10 103.18(5) 2_655 6_566 ?
O3 Mn1 O10 78.26(5) . 6_566 ?
O3 Mn1 O10 78.26(5) 2_655 5_665 ?
O3 Mn1 O10 103.18(5) . 5_665 ?
O10 Mn1 O10 178.06(7) 6_566 5_665 ?
O3 Mn1 O9 89.10(5) 2_655 3_445 ?
O3 Mn1 O9 168.18(5) . 3_445 ?
O10 Mn1 O9 92.06(4) 6_566 3_445 ?
O10 Mn1 O9 86.66(5) 5_665 3_445 ?
O3 Mn1 O9 168.18(5) 2_655 4_645 ?
O3 Mn1 O9 89.10(5) . 4_645 ?
O10 Mn1 O9 86.66(5) 6_566 4_645 ?
O10 Mn1 O9 92.06(4) 5_665 4_645 ?
O9 Mn1 O9 97.16(6) 3_445 4_645 ?
O7 Mn2 O2 160.48(5) . 6_576 ?
O7 Mn2 O3 93.55(5) . 7_666 ?
O2 Mn2 O3 82.15(5) 6_576 7_666 ?
O7 Mn2 O10 103.30(5) . 4_655 ?
O2 Mn2 O10 94.41(5) 6_576 4_655 ?
O3 Mn2 O10 77.71(5) 7_666 4_655 ?
O7 Mn2 O1 99.23(5) . . ?
O2 Mn2 O1 89.44(5) 6_576 . ?
O3 Mn2 O1 162.63(5) 7_666 . ?
O10 Mn2 O1 87.88(5) 4_655 . ?
O7 Mn2 O4 88.22(4) . 7_666 ?
O2 Mn2 O4 78.10(4) 6_576 7_666 ?
O3 Mn2 O4 121.63(5) 7_666 7_666 ?
O10 Mn2 O4 157.28(5) 4_655 7_666 ?
O1 Mn2 O4 70.80(5) . 7_666 ?
O5 Mn3 O2 165.30(6) . . ?
O5 Mn3 O8 104.77(6) . . ?
O2 Mn3 O8 85.74(5) . . ?
O5 Mn3 O7 91.09(5) . 7_666 ?
O2 Mn3 O7 98.63(5) . 7_666 ?
O8 Mn3 O7 93.37(5) . 7_666 ?
O5 Mn3 O4 88.07(5) . 4_655 ?
O2 Mn3 O4 81.56(4) . 4_655 ?
O8 Mn3 O4 90.18(5) . 4_655 ?
O7 Mn3 O4 176.45(5) 7_666 4_655 ?
O5 Mn3 O1 87.34(6) . . ?
O2 Mn3 O1 80.30(5) . . ?
O8 Mn3 O1 162.55(5) . . ?
O7 Mn3 O1 99.01(5) 7_666 . ?
O4 Mn3 O1 77.51(5) 4_655 . ?
O4 P1 O2 108.79(7) . . ?
O4 P1 O9 110.80(7) . . ?
O2 P1 O9 109.88(7) . . ?
O4 P1 O7 109.19(7) . . ?
O2 P1 O7 109.14(7) . . ?
O9 P1 O7 109.03(7) . . ?
O3 P2 O10 112.23(7) . . ?
O3 P2 O8 107.21(7) . . ?
O10 P2 O8 112.35(7) . . ?
O3 P2 O6 109.49(8) . . ?
O10 P2 O6 107.91(7) . . ?
O8 P2 O6 107.53(8) . . ?
Mn2 O1 Mn3 111.24(6) . . ?
P1 O2 Mn3 119.39(7) . . ?
P1 O2 Mn2 136.76(7) . 6_575 ?
Mn3 O2 Mn2 103.83(5) . 6_575 ?
P2 O3 Mn1 136.67(8) . . ?
P2 O3 Mn2 120.08(7) . 7_666 ?
Mn1 O3 Mn2 102.43(5) . 7_666 ?
P1 O4 Mn3 136.07(7) . 4_645 ?
P1 O4 Mn2 127.08(7) . 7_666 ?
Mn3 O4 Mn2 96.10(4) 4_645 7_666 ?
P1 O7 Mn2 125.86(7) . . ?
P1 O7 Mn3 124.50(7) . 7_666 ?
Mn2 O7 Mn3 108.50(5) . 7_666 ?
P2 O8 Mn3 129.88(8) . . ?
P1 O9 Mn1 132.95(7) . 3 ?
P2 O10 Mn2 129.32(7) . 4_645 ?
P2 O10 Mn1 132.55(7) . 5_665 ?
Mn2 O10 Mn1 98.13(5) 4_645 5_665 ?

_refine_diff_density_max         0.725
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.109

