# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_MgReO4_ambient_pressure
_database_code_depnum_ccdc_archive 'CCDC 2534023'
loop_
_audit_author_name
_audit_author_address
'Daniel Errandonea'
;Universidad de Valencia
Spain
;
_audit_update_record             
;
2026-02-28 deposited with the CCDC.	2026-06-04 downloaded from the CCDC.
;

_chemical_name_common            'Manganese rhenium(VI) oxide'
_pd_phase_name                   'wolframite-type MgReO4'
_diffrn_high_pressure            0.01(1)
_cell_length_a                   4.6900(5)
_cell_length_b                   5.5730(7)
_cell_length_c                   5.0660(7)
_cell_angle_alpha                90.000000
_cell_angle_beta                 92.030(9)
_cell_angle_gamma                90.000000
_cell_volume                     132.33(3)
_chemical_formula_sum            'Mg O4 Re'
_chemical_formula_moiety         'Mg O4 Re '
_chemical_formula_structural     'Mg O4 Re'
_chemical_formula_weight         274.52
_exptl_crystal_density_diffrn    6.890
_cell_formula_units_Z            2
_space_group_name_H-M_alt        'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_diffrn_measurement_device_type  'MSPD Beamline ALBA Synchrotron'
_exptl_crystal_description       powder
_cell_measurement_temperature    295
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.4246
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_theta_full        1
_diffrn_measured_fraction_theta_full 1
_cell_measurement_theta_min      2
_cell_measurement_theta_max      18
_exptl_absorpt_coefficient_mu    11.886
_exptl_crystal_F_000             238
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       0
_reflns_number_total             31
_exptl_absorpt_correction_T_max  0.305
_exptl_absorpt_correction_T_min  0.110
_cell_measurement_reflns_used    56
_diffrn_reflns_number            56
_refine_ls_shift/su_max          0
_exptl_absorpt_correction_type   empirical
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10

_refine_ls_R_factor_gt           0.0157
_refine_ls_wR_factor_ref         0.0223





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

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Re1 1.0000 0.000000 0.1696(2) 0.250000 Uani 0.006742 Re
Mg1 1.0000 0.500000 0.6811(2) 0.250000 Uani 0.008217 Mg
O1 1.0000 0.2078(5) 0.1056(5) 0.9375(5) Uani 0.007315 O
O2 1.0000 0.2595(5) 0.3712(5) 0.3881(5) Uani 0.009225 O

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
Re1 0.00690 0.00600 0.00740 0.00000 0.00130 0.00000
Mg1 0.00770 0.00810 0.00910 0.00000 0.00380 0.00000
O1 0.00700 0.00900 0.00600 -0.00500 0.00100 0.00100
O2 0.01600 0.00500 0.00700 -0.00400 0.00500 0.00000

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Re1 O2 1.781(3)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 Re1 O1 84.15(9)
Mg1 O1 O1 9.41(1)
