Rb1.87Cs1.13B8O13(NO3): a new acentric borate-nitrate with two types of three-dimensional interpenetrating lattices
Liu, Changyou; Liu, Xu; Feng, Qiuyuan; Hou, Ketian; Zhang, Bei; Lu, Juanjuan; New Journal of Chemistry 49 (2025) 360–365; doi:10.1039/D4NJ04372C

data_7063544
_publ_section_title
;
 Rb1.87Cs1.13B8O13(NO3): a new acentric borate-nitrate with two types of
 three-dimensional interpenetrating lattices
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              360
_journal_page_last               365
_journal_paper_doi               10.1039/D4NJ04372C
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'B8 Cs1.131 N O16 Rb1.869'
_chemical_formula_sum            'B8 Cs1.13 N O16 Rb1.87'
_chemical_formula_weight         666.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-08-05 deposited with the CCDC.	2024-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7357(4)
_cell_length_b                   12.7597(6)
_cell_length_c                   14.3635(6)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      17.37
_cell_measurement_theta_min      4.28
_cell_volume                     1601.03(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0584
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13105
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.826
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.336
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.4025
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1755 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.5407.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.765
_exptl_crystal_description       block
_exptl_crystal_F_000             1225
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.041(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                3306
_reflns_number_total             3673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04372c2.cif
_cod_data_source_block           555
_cod_depositor_comments          'Adding full bibliography for 7063544.cif.'
_cod_database_code               7063544
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.95863
 0.04137
2. Uiso/Uaniso restraints and constraints
;
_shelx_res_checksum              57037
_olex2_submission_special_instructions 'No special instructions were received'