Centrosymmetric to Noncentrosymmetric Structure Transition of the RbREP 2 Se 6 (RE = La -Nd, Sm, Ho -Yb) Series: Crystal Growth, Magnetic and Optical Properties
Kashem, Habiba B.; Muhit, Md Abdullah Al; Smith, Hope E.; Gabilondo, Eric; Halasyamani, P. Shiv; Zur Loye, Hans-Conrad; Dalton Transactions  (2026) –; doi:10.1039/D6DT00254D

data_7720609
_publ_section_title
;
 Centrosymmetric to noncentrosymmetric structure transition of the
 RbREP<sub>2</sub>Se<sub>6</sub> (RE = La-Nd, Sm, Ho-Yb) series: crystal
 growth, magnetic and optical properties.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5388
_journal_page_last               5396
_journal_paper_doi               10.1039/d6dt00254d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'Nd P2 Rb Se6'
_chemical_formula_sum            'Nd P2 Rb Se6'
_chemical_formula_weight         765.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-08 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.84110(10)
_cell_length_b                   7.54360(10)
_cell_length_c                   21.8006(4)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      36.24
_cell_measurement_theta_min      3.12
_cell_volume                     1125.05(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61127
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.673
_diffrn_reflns_theta_min         2.857
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.543
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1157 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.6252.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    4.519
_exptl_crystal_description       plate
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.032(10)
_refine_ls_extinction_coef       0.00026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         5545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0008P)^2^+0.7129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0305
_refine_ls_wR_factor_ref         0.0322
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4942
_reflns_number_total             5545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00254d2.cif
_cod_data_source_block           RbNdP2Se6
_cod_depositor_comments
'Adding full bibliography for 7720608--7720616.cif.'
_cod_database_code               7720609
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.968(10)
 0.032(10)
;
_shelx_res_checksum              64317
_shelx_hkl_checksum              84502
_olex2_submission_special_instructions 'No special instructions were received'