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_7703062
_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         '0.25(B28 Cs4 H8 O48)'
_chemical_formula_sum            'B7 Cs H2 O12'
_chemical_formula_weight         402.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2019-05-08 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.940(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.083(5)
_cell_length_b                   9.585(5)
_cell_length_c                   11.938(7)
_cell_measurement_reflns_used    1657
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      3.11
_cell_volume                     1029.4(10)
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.0233
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3102
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.694
_diffrn_reflns_theta_min         3.106
_exptl_absorpt_coefficient_mu    3.660
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.598
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1202
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0216
_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^)+(0.0180P)^2^+1.1550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1116
_reflns_number_total             1202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04539b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7703061--7703062.cif.'
_cod_original_cell_volume        1029.3(10)
_cod_original_formula_sum        'B7 Cs H2  O12'
_cod_database_code               7703062
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
2. Restrained distances
 O4-H4
 0.87 with sigma of 0.02
;
_olex2_submission_special_instructions 'No special instructions were received'