Effects of the Orientation of [B<sub>5</sub>O<sub>11</sub>]<sup>7-</sup> Fundamental Building Blocks on Layered Structures Based on the Pentaborates.
Mutailipu, Miriding; Zhang, Min; Dong, Xiaoyu; Chen, Yanna; Pan, Shilie; Inorganic chemistry 55 (2016) 10608–10616; doi:10.1021/acs.inorgchem.6b01855

data_4348970
_publ_section_title
;
 Effects of the Orientation of [B<sub>5</sub>O<sub>11</sub>]<sup>7-</sup>
 Fundamental Building Blocks on Layered Structures Based on the
 Pentaborates.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10608
_journal_page_last               10616
_journal_paper_doi               10.1021/acs.inorgchem.6b01855
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'B20 Ba4 Br2 O34 Rb4'
_chemical_formula_sum            'B20 Ba4 Br2 O34 Rb4'
_chemical_formula_weight         1811.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_Int_Tables_number      11
_audit_creation_date             2016-08-30
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 119.107(8)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.6944(9)
_cell_length_b                   22.299(3)
_cell_length_c                   6.7115(9)
_cell_measurement_reflns_used    2273
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.47
_cell_volume                     875.4(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.9961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7992
_diffrn_reflns_theta_full        27.5594
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    12.364
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7967
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.7967.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.4356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             809.7041
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.109
_refine_diff_density_max         5.6
_refine_diff_density_min         -5.6
_refine_diff_density_rms         0.4407
_refine_ls_d_res_high            0.7681
_refine_ls_d_res_low             5.8639
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0259
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2061
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.0195
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+40.3141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1802
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -8
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                1751
_reflns_number_total             2061
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ic6b01855_si_003.cif
_cod_data_source_block           1111
_cod_original_cell_volume        875.3(2)
_cod_database_code               4348970
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(B4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
2. Others
 Fixed Sof: Br1(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'