Five new rubidium borates with 0D clusters, 1D chains, 2D layers and 3D frameworks
Qiu, Qi-Ming; Sun, Ke-Ning; Yang, Guo-Yu; CrystEngComm 23 (2021) 7081–7089; doi:10.1039/D1CE00944C

data_7243561
_publ_section_title
;
 Five new rubidium borates with 0D clusters, 1D chains, 2D layers and 3D
 frameworks
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7081
_journal_page_last               7089
_journal_paper_doi               10.1039/D1CE00944C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'B12 H12 Na O27 Rb5'
_chemical_formula_weight         1024.16
_space_group_crystal_system      trigonal
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_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-02 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
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_cell_length_b                   11.1487(4)
_cell_length_c                   20.6785(15)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      2.33
_cell_volume                     2225.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.981
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.986
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.911
_diffrn_reflns_theta_min         2.887
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.7461
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_refine_diff_density_max         1.485
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+5.6390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0683
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_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                935
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00944c2.cif
_cod_data_source_block           2_a_sqd
_cod_depositor_comments
'Adding full bibliography for 7243561--7243565.cif.'
_cod_database_code               7243561
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_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              1516
_shelx_hkl_checksum              84139