# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2327355'
loop_
_audit_author_name
_audit_author_address
'Kazumasa Sugiyama'
;Institute for Materials Research, Tohoku University
Japan
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        RbNbO3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Nb O3, Rb'
_chemical_formula_sum            'Nb O3 Rb'
_chemical_formula_weight         226.38

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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           38
_space_group_name_H-M_alt        'A m m 2'
_space_group_name_Hall           'A 2 -2'

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

_cell_length_a                   3.99374(19)
_cell_length_b                   5.8217(3)
_cell_length_c                   5.8647(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     136.355(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    635
_cell_measurement_theta_min      4.934
_cell_measurement_theta_max      44.760
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.514
_exptl_crystal_F_000             204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.031
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    21.895
_shelx_estimated_absorpt_T_min   0.550
_shelx_estimated_absorpt_T_max   0.669
_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      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Tube
_diffrn_measurement_device_type  XtaLAB
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2530
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.934
_diffrn_reflns_theta_max         44.760
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             635
_reflns_number_gt                611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0142P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.244(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         635
_refine_ls_number_parameters     20
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0368
_refine_ls_wR_factor_gt          0.0366
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003

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
Rb Rb 0.000000 0.000000 0.02736(6) 0.0062(2) Uani 1 4 d S T P . .
Nb Nb 0.500000 0.000000 0.50570(9) 0.00383(14) Uani 1 4 d S T P . .
O1 O 0.000000 0.000000 0.5487(6) 0.0065(6) Uani 1 4 d S T P . .
O2 O 0.500000 0.2411(5) 0.2992(5) 0.0060(4) Uani 1 2 d S T P . .


_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
Rb O1 2.807(4) 1_554 ?
Rb O2 2.837(2) 5_444 ?
Rb O2 2.837(2) 6_654 ?
Rb O2 2.837(2) 6_554 ?
Rb O2 2.837(2) 5_544 ?
Rb O1 2.9135(2) 5_554 ?
Rb O1 2.9135(2) 5_544 ?
Rb O2 2.915(2) 2_655 ?
Rb O2 2.915(2) 2 ?
Rb O2 2.915(2) 1_455 ?
Rb O2 2.915(2) . ?
Rb O1 3.057(4) . ?
Nb O2 1.854(3) 2_655 ?
Nb O2 1.854(3) . ?
Nb O1 2.0127(5) 1_655 ?
Nb O1 2.0127(5) . ?
Nb O2 2.288(3) 6_655 ?
Nb O2 2.288(3) 5_545 ?

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
O1 Rb O2 61.86(5) 1_554 5_444 ?
O1 Rb O2 61.86(5) 1_554 6_654 ?
O2 Rb O2 123.72(10) 5_444 6_654 ?
O1 Rb O2 61.86(5) 1_554 6_554 ?
O2 Rb O2 64.18(10) 5_444 6_554 ?
O2 Rb O2 89.47(8) 6_654 6_554 ?
O1 Rb O2 61.86(5) 1_554 5_544 ?
O2 Rb O2 89.47(8) 5_444 5_544 ?
O2 Rb O2 64.18(10) 6_654 5_544 ?
O2 Rb O2 123.72(10) 6_554 5_544 ?
O1 Rb O1 92.46(7) 1_554 5_554 ?
O2 Rb O1 123.43(6) 5_444 5_554 ?
O2 Rb O1 59.30(6) 6_654 5_554 ?
O2 Rb O1 59.30(6) 6_554 5_554 ?
O2 Rb O1 123.43(6) 5_544 5_554 ?
O1 Rb O1 92.46(7) 1_554 5_544 ?
O2 Rb O1 59.30(6) 5_444 5_544 ?
O2 Rb O1 123.43(6) 6_654 5_544 ?
O2 Rb O1 123.43(6) 6_554 5_544 ?
O2 Rb O1 59.30(6) 5_544 5_544 ?
O1 Rb O1 175.09(15) 5_554 5_544 ?
O1 Rb O2 123.15(5) 1_554 2_655 ?
O2 Rb O2 118.961(8) 5_444 2_655 ?
O2 Rb O2 91.810(6) 6_654 2_655 ?
O2 Rb O2 174.72(10) 6_554 2_655 ?
O2 Rb O2 61.318(6) 5_544 2_655 ?
O1 Rb O2 117.23(7) 5_554 2_655 ?
O1 Rb O2 59.70(6) 5_544 2_655 ?
O1 Rb O2 123.15(5) 1_554 2 ?
O2 Rb O2 61.318(6) 5_444 2 ?
O2 Rb O2 174.72(10) 6_654 2 ?
O2 Rb O2 91.810(6) 6_554 2 ?
O2 Rb O2 118.961(8) 5_544 2 ?
O1 Rb O2 117.23(7) 5_554 2 ?
O1 Rb O2 59.70(6) 5_544 2 ?
O2 Rb O2 86.46(8) 2_655 2 ?
O1 Rb O2 123.15(5) 1_554 1_455 ?
O2 Rb O2 91.810(6) 5_444 1_455 ?
O2 Rb O2 118.961(8) 6_654 1_455 ?
O2 Rb O2 61.318(6) 6_554 1_455 ?
O2 Rb O2 174.72(10) 5_544 1_455 ?
O1 Rb O2 59.70(6) 5_554 1_455 ?
O1 Rb O2 117.23(7) 5_544 1_455 ?
O2 Rb O2 113.70(9) 2_655 1_455 ?
O2 Rb O2 57.56(10) 2 1_455 ?
O1 Rb O2 123.15(5) 1_554 . ?
O2 Rb O2 174.72(10) 5_444 . ?
O2 Rb O2 61.318(6) 6_654 . ?
O2 Rb O2 118.961(8) 6_554 . ?
O2 Rb O2 91.811(6) 5_544 . ?
O1 Rb O2 59.70(6) 5_554 . ?
O1 Rb O2 117.23(7) 5_544 . ?
O2 Rb O2 57.56(10) 2_655 . ?
O2 Rb O2 113.70(9) 2 . ?
O2 Rb O2 86.46(8) 1_455 . ?
O1 Rb O1 180.0 1_554 . ?
O2 Rb O1 118.14(5) 5_444 . ?
O2 Rb O1 118.14(5) 6_654 . ?
O2 Rb O1 118.14(5) 6_554 . ?
O2 Rb O1 118.14(5) 5_544 . ?
O1 Rb O1 87.54(7) 5_554 . ?
O1 Rb O1 87.54(7) 5_544 . ?
O2 Rb O1 56.85(5) 2_655 . ?
O2 Rb O1 56.85(5) 2 . ?
O2 Rb O1 56.85(5) 1_455 . ?
O2 Rb O1 56.85(5) . . ?
O2 Nb O2 98.43(17) 2_655 . ?
O2 Nb O1 94.69(7) 2_655 1_655 ?
O2 Nb O1 94.69(7) . 1_655 ?
O2 Nb O1 94.69(7) 2_655 . ?
O2 Nb O1 94.69(7) . . ?
O1 Nb O1 165.6(2) 1_655 . ?
O2 Nb O2 171.99(16) 2_655 6_655 ?
O2 Nb O2 89.580(19) . 6_655 ?
O1 Nb O2 84.60(8) 1_655 6_655 ?
O1 Nb O2 84.60(8) . 6_655 ?
O2 Nb O2 89.580(19) 2_655 5_545 ?
O2 Nb O2 171.99(16) . 5_545 ?
O1 Nb O2 84.60(8) 1_655 5_545 ?
O1 Nb O2 84.60(8) . 5_545 ?
O2 Nb O2 82.41(14) 6_655 5_545 ?
O2 Nb Rb 57.85(6) 2_655 . ?
O2 Nb Rb 57.85(6) . . ?
O1 Nb Rb 132.63(11) 1_655 . ?
O1 Nb Rb 61.75(11) . . ?
O2 Nb Rb 127.80(5) 6_655 . ?
O2 Nb Rb 127.80(5) 5_545 . ?
O2 Nb Rb 57.85(6) 2_655 1_655 ?
O2 Nb Rb 57.85(6) . 1_655 ?
O1 Nb Rb 61.75(11) 1_655 1_655 ?
O1 Nb Rb 132.63(11) . 1_655 ?
O2 Nb Rb 127.80(5) 6_655 1_655 ?
O2 Nb Rb 127.80(5) 5_545 1_655 ?
Rb Nb Rb 70.887(12) . 1_655 ?
O2 Nb Rb 130.35(6) 2_655 5_655 ?
O2 Nb Rb 53.09(6) . 5_655 ?
O1 Nb Rb 55.571(5) 1_655 5_655 ?
O1 Nb Rb 123.806(14) . 5_655 ?
O2 Nb Rb 55.26(5) 6_655 5_655 ?
O2 Nb Rb 121.05(5) 5_545 5_655 ?
Rb Nb Rb 110.924(11) . 5_655 ?
Rb Nb Rb 72.630(6) 1_655 5_655 ?
O2 Nb Rb 53.10(6) 2_655 5_545 ?
O2 Nb Rb 130.35(6) . 5_545 ?
O1 Nb Rb 123.806(14) 1_655 5_545 ?
O1 Nb Rb 55.571(5) . 5_545 ?
O2 Nb Rb 121.05(5) 6_655 5_545 ?
O2 Nb Rb 55.26(5) 5_545 5_545 ?
Rb Nb Rb 72.630(6) . 5_545 ?
Rb Nb Rb 110.924(11) 1_655 5_545 ?
Rb Nb Rb 175.88(2) 5_655 5_545 ?
O2 Nb Rb 130.35(6) 2_655 5 ?
O2 Nb Rb 53.09(6) . 5 ?
O1 Nb Rb 123.806(14) 1_655 5 ?
O1 Nb Rb 55.571(5) . 5 ?
O2 Nb Rb 55.26(5) 6_655 5 ?
O2 Nb Rb 121.05(5) 5_545 5 ?
Rb Nb Rb 72.630(6) . 5 ?
Rb Nb Rb 110.924(11) 1_655 5 ?
Rb Nb Rb 68.850(4) 5_655 5 ?
Rb Nb Rb 110.991(4) 5_545 5 ?
O2 Nb Rb 53.10(6) 2_655 5_645 ?
O2 Nb Rb 130.35(6) . 5_645 ?
O1 Nb Rb 55.571(5) 1_655 5_645 ?
O1 Nb Rb 123.806(14) . 5_645 ?
O2 Nb Rb 121.05(5) 6_655 5_645 ?
O2 Nb Rb 55.26(5) 5_545 5_645 ?
Rb Nb Rb 110.924(11) . 5_645 ?
Rb Nb Rb 72.630(6) 1_655 5_645 ?
Rb Nb Rb 110.991(4) 5_655 5_645 ?
Rb Nb Rb 68.850(4) 5_545 5_645 ?
Rb Nb Rb 175.88(2) 5 5_645 ?
Nb O1 Nb 165.6(2) . 1_455 ?
Nb O1 Rb 97.19(10) . 1_556 ?
Nb O1 Rb 97.19(10) 1_455 1_556 ?
Nb O1 Rb 89.693(14) . 5_545 ?
Nb O1 Rb 89.692(14) 1_455 5_545 ?
Rb O1 Rb 92.46(7) 1_556 5_545 ?
Nb O1 Rb 89.693(14) . 5 ?
Nb O1 Rb 89.693(14) 1_455 5 ?
Rb O1 Rb 92.46(7) 1_556 5 ?
Rb O1 Rb 175.08(15) 5_545 5 ?
Nb O1 Rb 82.81(10) . . ?
Nb O1 Rb 82.81(10) 1_455 . ?
Rb O1 Rb 180.0 1_556 . ?
Rb O1 Rb 87.54(7) 5_545 . ?
Rb O1 Rb 87.54(7) 5 . ?
Nb O2 Nb 171.99(16) . 5_554 ?
Nb O2 Rb 95.40(8) . 5_655 ?
Nb O2 Rb 90.28(7) 5_554 5_655 ?
Nb O2 Rb 95.40(8) . 5 ?
Nb O2 Rb 90.28(7) 5_554 5 ?
Rb O2 Rb 89.47(8) 5_655 5 ?
Nb O2 Rb 89.58(8) . . ?
Nb O2 Rb 84.59(7) 5_554 . ?
Rb O2 Rb 174.72(10) 5_655 . ?
Rb O2 Rb 91.810(6) 5 . ?
Nb O2 Rb 89.58(8) . 1_655 ?
Nb O2 Rb 84.59(7) 5_554 1_655 ?
Rb O2 Rb 91.810(6) 5_655 1_655 ?
Rb O2 Rb 174.72(10) 5 1_655 ?
Rb O2 Rb 86.46(8) . 1_655 ?

_refine_diff_density_max         0.817
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.216

