#------------------------------------------------------------------------------
#$Date: 2020-02-04 21:33:20 +0100 (mar 04 de feb de 2020) $
#$Revision: 247715 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/30/7703062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7703062
loop_
_publ_author_name
'Miao, Zhaohong'
'Yang, Yun'
'Wei, Zhonglei'
'Yang, Zhihua'
'Pan, Shilie'
_publ_section_title
;
 Effect of anion dimensionality on optical properties: the ∞
 [B₇O₁₀(OH)₂] layer in
 CsB₇O₁₀(OH)₂vs. the ∞
 [B₇O₁₂] framework in
 CsBaB₇O₁₂.
;
_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/[σ²(Fo²)+(0.0180P)²+1.1550P] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cs1 Cs 1.000000 0.81336(2) 0.750000 0.02546(9) Uani 1 2 d S T P
B1 B 0.500000 0.2787(4) 0.250000 0.0176(8) Uani 1 2 d S T P
B2 B 0.5777(3) 0.3381(3) 0.4482(3) 0.0192(6) Uani 1 1 d . . .
B3 B 0.7739(3) 0.5051(3) 0.5345(2) 0.0183(6) Uani 1 1 d . . .
B4 B 0.8903(3) 0.6655(3) 0.4044(3) 0.0194(6) Uani 1 1 d . . .
O1 O 0.5773(2) 0.36639(19) 0.33877(14) 0.0203(4) Uani 1 1 d . . .
O2 O 0.6655(2) 0.40466(19) 0.53495(15) 0.0237(4) Uani 1 1 d . . .
O3 O 0.7878(2) 0.57382(19) 0.43649(15) 0.0243(4) Uani 1 1 d . . .
O4 O 0.8627(2) 0.5347(2) 0.63134(17) 0.0306(5) Uani 1 1 d D . .
H4 H 0.846(4) 0.476(3) 0.683(2) 0.037 Uiso 1 1 d DR . .
O5 O 0.8888(2) 0.68690(17) 0.29350(15) 0.0198(4) Uani 1 1 d . . .
O6 O 0.9864(2) 0.7363(2) 0.48463(15) 0.0262(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cs1 O1 42.31(7) 8_566 7_666
O1 Cs1 O3 91.43(5) 7_666 8_566
O1 Cs1 O3 51.41(4) 7_666 7_666
O1 Cs1 O3 51.41(4) 8_566 8_566
O1 Cs1 O3 91.43(5) 8_566 7_666
O1 Cs1 O5 102.40(4) 7_666 8_566
O1 Cs1 O5 77.68(4) 8_566 8_566
O1 Cs1 O5 102.40(4) 8_566 7_666
O1 Cs1 O5 77.68(4) 7_666 7_666
O2 Cs1 O1 66.32(5) 4_656 8_566
O2 Cs1 O1 84.39(5) 3 8_566
O2 Cs1 O1 66.32(5) 3 7_666
O2 Cs1 O1 84.39(5) 4_656 7_666
O2 Cs1 O2 148.94(7) 4_656 3
O2 Cs1 O3 91.95(6) 3 8_566
O2 Cs1 O3 78.12(6) 3 7_666
O2 Cs1 O3 78.12(6) 4_656 8_566
O2 Cs1 O3 91.95(6) 4_656 7_666
O2 Cs1 O5 116.62(5) 3 7_666
O2 Cs1 O5 63.40(5) 4_656 7_666
O2 Cs1 O5 63.40(5) 3 8_566
O2 Cs1 O5 116.62(5) 4_656 8_566
O3 Cs1 O3 142.55(7) 8_566 7_666
O3 Cs1 O5 140.68(4) 8_566 7_666
O3 Cs1 O5 140.68(4) 7_666 8_566
O3 Cs1 O5 39.36(4) 7_666 7_666
O3 Cs1 O5 39.36(4) 8_566 8_566
O4 Cs1 O1 167.23(5) 2_756 7_666
O4 Cs1 O1 167.23(5) . 8_566
O4 Cs1 O1 125.74(6) 2_756 8_566
O4 Cs1 O1 125.74(6) . 7_666
O4 Cs1 O2 112.23(6) . 4_656
O4 Cs1 O2 93.98(6) 2_756 4_656
O4 Cs1 O2 112.23(6) 2_756 3
O4 Cs1 O2 93.98(6) . 3
O4 Cs1 O3 141.35(5) 2_756 7_666
O4 Cs1 O3 75.86(6) 2_756 8_566
O4 Cs1 O3 141.35(5) . 8_566
O4 Cs1 O3 75.86(6) . 7_666
O4 Cs1 O4 66.56(8) 2_756 .
O4 Cs1 O5 112.93(5) 2_756 7_666
O4 Cs1 O5 67.00(5) 2_756 8_566
O4 Cs1 O5 67.00(5) . 7_666
O4 Cs1 O5 112.93(5) . 8_566
O4 Cs1 O6 101.71(6) . 2_756
O4 Cs1 O6 54.26(5) 2_756 2_756
O4 Cs1 O6 101.71(6) 2_756 .
O4 Cs1 O6 54.26(5) . .
O5 Cs1 O5 179.92(6) 8_566 7_666
O6 Cs1 O1 85.41(5) . 7_666
O6 Cs1 O1 120.34(5) 2_756 7_666
O6 Cs1 O1 85.41(5) 2_756 8_566
O6 Cs1 O1 120.34(5) . 8_566
O6 Cs1 O2 150.43(5) . 4_656
O6 Cs1 O2 41.61(5) . 3
O6 Cs1 O2 150.43(5) 2_756 3
O6 Cs1 O2 41.61(5) 2_756 4_656
O6 Cs1 O3 60.36(6) . 7_666
O6 Cs1 O3 60.35(6) 2_756 8_566
O6 Cs1 O3 129.86(5) 2_756 7_666
O6 Cs1 O3 129.86(5) . 8_566
O6 Cs1 O5 87.32(4) . 7_666
O6 Cs1 O5 87.32(4) 2_756 8_566
O6 Cs1 O5 92.67(4) 2_756 7_666
O6 Cs1 O5 92.67(4) . 8_566
O6 Cs1 O6 153.65(7) . 2_756
O1 B1 Cs1 54.72(15) . 7_666
O1 B1 Cs1 54.71(15) 2_655 7_666
O1 B1 O1 109.4(3) 2_655 .
O1 B1 O5 111.75(10) 2_655 4_645
O1 B1 O5 111.75(10) . 3_445
O1 B1 O5 108.27(11) . 4_645
O1 B1 O5 108.27(11) 2_655 3_445
O5 B1 Cs1 126.30(14) 3_445 7_666
O5 B1 Cs1 126.30(14) 4_645 7_666
O5 B1 O5 107.4(3) 3_445 4_645
O1 B2 Cs1 166.53(19) . 3_445
O1 B2 O2 124.5(2) . .
O1 B2 O6 121.9(2) . 3_445
O2 B2 Cs1 58.33(13) . 3_445
O2 B2 O6 113.5(2) . 3_445
O6 B2 Cs1 57.18(13) 3_445 3_445
O3 B3 O2 119.5(2) . .
O4 B3 O2 119.1(2) . .
O4 B3 O3 121.4(2) . .
O3 B4 Cs1 62.75(14) . 7_666
O3 B4 O6 120.6(2) . .
O5 B4 Cs1 68.11(14) . 7_666
O5 B4 O3 117.3(2) . .
O5 B4 O6 122.0(2) . .
O6 B4 Cs1 140.73(18) . 7_666
B1 O1 Cs1 104.13(16) . 7_666
B2 O1 Cs1 118.46(16) . 7_666
B2 O1 B1 122.1(2) . .
B2 O2 Cs1 100.71(15) . 3_445
B2 O2 B3 131.5(2) . .
B3 O2 Cs1 126.65(15) . 3_445
B3 O3 Cs1 124.52(16) . 7_666
B3 O3 B4 134.0(2) . .
B4 O3 Cs1 96.00(16) . 7_666
B3 O4 Cs1 135.06(17) . .
B1 O5 Cs1 132.02(13) 3 7_666
B4 O5 Cs1 91.09(15) . 7_666
B4 O5 B1 121.45(18) . 3
B2 O6 Cs1 101.69(15) 3 .
B4 O6 Cs1 136.49(16) . .
B4 O6 B2 118.4(2) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O1 3.291(2) 7_666
Cs1 O1 3.291(2) 8_566
Cs1 O2 3.269(2) 4_656
Cs1 O2 3.269(2) 3
Cs1 O3 3.369(2) 7_666
Cs1 O3 3.369(2) 8_566
Cs1 O4 3.195(2) .
Cs1 O4 3.195(2) 2_756
Cs1 O5 3.498(3) 7_666
Cs1 O5 3.498(3) 8_566
Cs1 O6 3.239(2) .
Cs1 O6 3.239(2) 2_756
B1 O1 1.455(3) .
B1 O1 1.455(3) 2_655
B1 O5 1.486(3) 3_445
B1 O5 1.486(3) 4_645
B2 O1 1.333(3) .
B2 O2 1.374(3) .
B2 O6 1.389(3) 3_445
B3 O2 1.377(3) .
B3 O3 1.363(3) .
B3 O4 1.346(3) .
B4 O3 1.373(3) .
B4 O5 1.338(4) .
B4 O6 1.381(3) .
