Effect of anion dimensionality on optical properties: the <sub>\ιnfty </sub>[B<sub>7</sub>O<sub>10</sub>(OH)<sub>2</sub>] layer in CsB<sub>7</sub>O<sub>10</sub>(OH)<sub>2</sub>vs. the <sub>\ιnfty </sub>[B<sub>7</sub>O<sub>12</sub>] framework in CsBaB<sub>7</sub>O<sub>12</sub>.
Miao, Zhaohong; Yang, Yun; Wei, Zhonglei; Yang, Zhihua; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1292–1299; doi:10.1039/c9dt04539b

data_7703061
_publ_section_title
;
 Effect of anion dimensionality on optical properties: the <sub>\\infty
 </sub>[B<sub>7</sub>O<sub>10</sub>(OH)<sub>2</sub>] layer in
 CsB<sub>7</sub>O<sub>10</sub>(OH)<sub>2</sub>vs. the <sub>\\infty
 </sub>[B<sub>7</sub>O<sub>12</sub>] framework in
 CsBaB<sub>7</sub>O<sub>12</sub>.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1292
_journal_page_last               1299
_journal_paper_doi               10.1039/c9dt04539b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'B7 Ba Cs O12'
_chemical_formula_sum            'B7 Ba Cs O12'
_chemical_formula_weight         537.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2019-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-08 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.502(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6012(4)
_cell_length_b                   8.6819(4)
_cell_length_c                   12.6458(5)
_cell_measurement_reflns_used    2175
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      2.923
_cell_volume                     1075.29(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9527
_diffrn_reflns_theta_full        27.4995
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    7.092
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0680 before and 0.0430 after correction. The Ratio of minimum to maximum transmission is 0.8675. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.3224
_exptl_crystal_description       block
_exptl_crystal_F_000             966.9784
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.0748
_refine_diff_density_min         -1.0592
_refine_diff_density_rms         0.2718
_refine_ls_d_res_high            0.7696
_refine_ls_d_res_low             9.7941
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0058
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2476
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.0045
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0198P)^2^+1.3022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0584
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                1782
_reflns_number_total             2476
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9dt04539b2.cif
_cod_data_source_block           eee
_cod_depositor_comments
'Adding full bibliography for 7703061--7703062.cif.'
_cod_database_code               7703061
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(B6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_olex2_submission_special_instructions 'No special instructions were received'