Crystal structure and properties of perovskite-type rubidium niobate, a high-pressure phase of RbNbO<sub>3</sub>.
Yamamoto, Ayako; Murase, Kimitoshi; Sato, Takeru; Sugiyama, Kazumasa; Kawamata, Toru; Inaguma, Yoshiyuki; Yamaura, Jun-Ichi; Shitara, Kazuki; Yokoi, Rie; Moriwake, Hiroki; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7044–7052; doi:10.1039/d4dt00190g

data_7715583
_publ_section_title
;
 Crystal structure and properties of perovskite-type rubidium niobate, a
 high-pressure phase of RbNbO<sub>3</sub>.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7044
_journal_page_last               7052
_journal_paper_doi               10.1039/d4dt00190g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Nb O3, Rb'
_chemical_formula_sum            'Nb O3 Rb'
_chemical_formula_weight         226.38
_chemical_name_systematic        RbNbO3
_space_group_crystal_system      orthorhombic
_space_group_IT_number           38
_space_group_name_Hall           'A 2 -2'
_space_group_name_H-M_alt        'A m m 2'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-01-22 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.99374(19)
_cell_length_b                   5.8217(3)
_cell_length_c                   5.8647(2)
_cell_measurement_reflns_used    635
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      44.760
_cell_measurement_theta_min      4.934
_cell_volume                     136.356(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  XtaLAB
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2530
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         44.760
_diffrn_reflns_theta_min         4.934
_diffrn_source                   Tube
_exptl_absorpt_coefficient_mu    21.895
_exptl_crystal_density_diffrn    5.514
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.031
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.817
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.216
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.244(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         635
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0368
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                611
_reflns_number_total             635
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00190g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7715583.cif.'
_cod_original_cell_volume        136.355(10)
_cod_database_code               7715583
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.550
_shelx_estimated_absorpt_t_max   0.669
_shelx_res_checksum              34129