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_7243564
_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            'B5 H O9 Rb2'
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_space_group_name_Hall           'P 2c -2ac'
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_atom_sites_solution_hydrogens   difmap
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_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                90
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_cell_length_c                   13.1321(14)
_cell_measurement_reflns_used    5085
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      2.67
_cell_volume                     860.94(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.395
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
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_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.419
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_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Flack x determined using 1062 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(5)
_refine_ls_extinction_coef       0.0094(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2665
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0223
_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          0.0439
_refine_ls_wR_factor_ref         0.0449
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                2442
_reflns_number_total             2665
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7243561--7243565.cif.'
_cod_database_code               7243564
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.726
_shelx_res_checksum              242
_shelx_hkl_checksum              58987