K<sub>11</sub>RbB<sub>28</sub>O<sub>48</sub>: a new triple-layered borate with an unprecedented [B<sub>28</sub>O<sub>57</sub>] fundamental building block.
Jiang, Dequan; Wang, Ying; Zhang, Bingbing; Han, Guopeng; Yang, Zhihua; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10833–10836; doi:10.1039/c8dt02095g

data_7046922
_publ_section_title
;
 K<sub>11</sub>RbB<sub>28</sub>O<sub>48</sub>: a new triple-layered borate
 with an unprecedented [B<sub>28</sub>O<sub>57</sub>] fundamental building
 block.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10833
_journal_page_last               10836
_journal_paper_doi               10.1039/c8dt02095g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'B28 K11 O48 Rb'
_chemical_formula_sum            'B28 K11 O48 Rb'
_chemical_formula_weight         1586.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2017-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-10 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                92.208(2)
_cell_angle_beta                 91.584(2)
_cell_angle_gamma                90.200(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6231(2)
_cell_length_b                   11.3213(3)
_cell_length_c                   28.7010(9)
_cell_measurement_reflns_used    1777
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.084
_cell_measurement_theta_min      3.177
_cell_volume                     2149.62(11)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.1145
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26849
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         1.421
_exptl_absorpt_coefficient_mu    2.363
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0717 before and 0.0608 after correction. The Ratio of minimum to maximum transmission is 0.8417. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_refine_diff_density_max         1.851
_refine_diff_density_min         -2.685
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         9738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0719
_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^)+(0.0960P)^2^+6.0956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5476
_reflns_number_total             9738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02095g2.cif
_cod_data_source_block           11
_cod_depositor_comments          'Adding full bibliography for 7046922.cif.'
_cod_database_code               7046922
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'