# Electronic Supplementary Material (ESI) 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 2342069'
loop_
_audit_author_name
_audit_author_address
'Congling Yin'
;Guilin University of Technology
China
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_chemical_formula_sum            PbMn3Mn3CrO12
_chemical_name_mineral           'A-position ordered perovskite'
_chemical_formula_weight         780.812

_cell_length_a                   7.41679(4)
_cell_length_b                   7.41679(4)
_cell_length_c                   7.41679(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     407.988(7)
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   Im-3
_symmetry_Int_Tables_number      204
_symmetry_cell_setting           Cubic
_exptl_crystal_description       dark
_cell_measurement_temperature    298
_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     1.5418

_diffrn_measured_fraction_theta_full 1.000
_cell_measurement_theta_min      10
_cell_measurement_theta_max      80
_diffrn_measurement_device_type  'PANalytical XPERT-PRO'
_cell_measurement_reflns_used    488
_diffrn_reflns_number            3904
_diffrn_reflns_av_R_equivalents  0.1

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

loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb +2
Mn +3.1
Cr +3
O -2

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Pb1 Pb+2 2 0 0 0 1 0.659(18)
Mn1 Mn+3 6 0 0.5 0.5 1 0.76(3)
Mn2 Mn+4 8 0.25 0.25 0.25 0.75 0.32(3)
Cr1 Cr+3 8 0.25 0.25 0.25 0.25 0.32(3)
O1 O-2 24 0 0.3168(3) 0.1808(4) 1 0.89(8)

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb1 0.0083 0.0083 0.0083 0 0 0

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
Pb O1 2.705(2) 1_555 3_555

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
O1 Pb O1 64.50(3) 13_555 1_555 3_555
