#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:30:46 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049233.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_7049233
loop_
_publ_author_name
'Netzsch, Philip'
'Hämmer, Matthias'
'Gross, Peter'
'Bariss, Harijs'
'Block, Theresa'
'Heletta, Lukas'
'Pöttgen, Rainer'
'Bruns, Jörn'
'Huppertz, Hubert'
'Höppe, Henning A'
_publ_section_title
;
 RE₂[B₂(SO₄)₆] (RE = Y, La-Nd,
 Sm, Eu, Tb-Lu): a silicate-analogous host structure with weak
 coordination behaviour.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4387
_journal_page_last               4397
_journal_paper_doi               10.1039/c9dt00445a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'B2 O24 S6 Yb2'
_chemical_formula_weight         944.06
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.390(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4949(11)
_cell_length_b                   11.3452(9)
_cell_length_c                   10.7961(9)
_cell_measurement_reflns_used    2238
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      29.999
_cell_measurement_theta_min      2.347
_cell_volume                     1650.0(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19093
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.347
_exptl_absorpt_coefficient_mu    12.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.800
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.7490
_exptl_transmission_factor_min   0.6527
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0128
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0103P)²+4.7218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0277
_refine_ls_wR_factor_ref         0.0281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2238
_reflns_number_total             2409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00445a16.cif
_cod_data_source_block           mo_PN83Yb_0m
_cod_depositor_comments
'Adding full bibliography for 7049219--7049233.cif.'
_cod_database_code               7049233
_shelx_shelxl_version_number     2014/7
_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.
;
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
Yb1 Yb 0.68867(2) 0.54833(2) 0.65352(2) 0.00607(3) Uani 1 1 d
S1 S 0.35964(4) 0.29936(4) 0.64008(5) 0.00541(9) Uani 1 1 d
S2 S 0.37114(4) 0.01185(5) 0.42229(5) 0.00639(10) Uani 1 1 d
S3 S 0.57865(4) 0.35437(5) 0.41806(5) 0.00638(9) Uani 1 1 d
O13 O 0.31786(12) 0.34369(14) 0.52217(14) 0.0096(3) Uani 1 1 d
O24 O 0.54241(12) 0.07035(13) 0.59749(15) 0.0086(3) Uani 1 1 d
O14 O 0.46442(12) 0.25293(14) 0.61894(14) 0.0087(3) Uani 1 1 d
O33 O 0.64466(13) 0.35162(15) 0.31715(16) 0.0141(3) Uani 1 1 d
O31 O 0.48013(13) 0.39418(18) 0.38330(17) 0.0187(4) Uani 1 1 d
O12 O 0.30239(13) 0.20163(15) 0.68436(15) 0.0125(3) Uani 1 1 d
O23 O 0.41794(12) 0.13288(14) 0.43657(15) 0.0103(3) Uani 1 1 d
O11 O 0.37572(13) 0.39145(14) 0.73144(16) 0.0123(3) Uani 1 1 d
O34 O 0.57492(13) 0.22475(14) 0.45638(16) 0.0125(3) Uani 1 1 d
O22 O 0.32367(13) -0.01905(15) 0.53326(16) 0.0132(3) Uani 1 1 d
O21 O 0.31084(12) 0.01580(15) 0.30866(16) 0.0122(3) Uani 1 1 d
O32 O 0.62317(15) 0.41710(17) 0.52239(18) 0.0213(4) Uani 1 1 d
B1 B 0.49892(18) 0.1718(2) 0.5269(2) 0.0069(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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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
O32 Yb1 O33 138.08(7) . 6_566
O32 Yb1 O13 80.36(7) . 5_666
O33 Yb1 O13 113.22(6) 6_566 5_666
O32 Yb1 O12 146.30(6) . 3
O33 Yb1 O12 73.04(6) 6_566 3
O13 Yb1 O12 72.98(6) 5_666 3
O32 Yb1 O11 71.52(7) . 2_656
O33 Yb1 O11 80.93(6) 6_566 2_656
O13 Yb1 O11 148.56(6) 5_666 2_656
O12 Yb1 O11 138.24(6) 3 2_656
O32 Yb1 O31 74.59(7) . 5_666
O33 Yb1 O31 72.13(7) 6_566 5_666
O13 Yb1 O31 73.82(6) 5_666 5_666
O12 Yb1 O31 115.78(7) 3 5_666
O11 Yb1 O31 85.20(6) 2_656 5_666
O32 Yb1 O21 118.55(7) . 8_556
O33 Yb1 O21 78.65(6) 6_566 8_556
O13 Yb1 O21 138.14(6) 5_666 8_556
O12 Yb1 O21 72.92(6) 3 8_556
O11 Yb1 O21 70.30(6) 2_656 8_556
O31 Yb1 O21 144.41(6) 5_666 8_556
O32 Yb1 O22 74.23(7) . 3
O33 Yb1 O22 146.76(6) 6_566 3
O13 Yb1 O22 73.38(6) 5_666 3
O12 Yb1 O22 78.60(6) 3 3
O11 Yb1 O22 110.81(6) 2_656 3
O31 Yb1 O22 137.70(6) 5_666 3
O21 Yb1 O22 76.72(6) 8_556 3
O11 S1 O12 112.94(10) . .
O11 S1 O13 112.53(10) . .
O12 S1 O13 111.57(10) . .
O11 S1 O14 104.28(9) . .
O12 S1 O14 107.44(10) . .
O13 S1 O14 107.54(9) . .
O21 S2 O22 117.63(11) . .
O21 S2 O23 105.73(10) . .
O22 S2 O23 109.90(10) . .
O21 S2 O24 107.52(10) . 5_656
O22 S2 O24 110.61(9) . 5_656
O23 S2 O24 104.58(9) . 5_656
O31 S3 O32 112.86(12) . .
O31 S3 O33 114.36(11) . .
O32 S3 O33 110.72(11) . .
O31 S3 O34 109.21(11) . .
O32 S3 O34 106.48(11) . .
O33 S3 O34 102.38(10) . .
S1 O13 Yb1 156.88(10) . 5_666
B1 O24 S2 133.53(14) . 5_656
B1 O14 S1 130.81(15) . .
S3 O33 Yb1 142.81(11) . 6_565
S3 O31 Yb1 173.76(11) . 5_666
S1 O12 Yb1 152.09(11) . 3_445
B1 O23 S2 128.40(14) . .
S1 O11 Yb1 149.09(11) . 2_656
B1 O34 S3 125.34(15) . .
S2 O22 Yb1 139.23(10) . 3_445
S2 O21 Yb1 157.38(11) . 8_455
S3 O32 Yb1 166.82(14) . .
O34 B1 O14 111.34(18) . .
O34 B1 O24 108.79(18) . .
O14 B1 O24 105.89(17) . .
O34 B1 O23 107.16(18) . .
O14 B1 O23 112.59(18) . .
O24 B1 O23 111.07(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O32 2.2031(18) .
Yb1 O33 2.2104(16) 6_566
Yb1 O13 2.2553(16) 5_666
Yb1 O12 2.3304(16) 3
Yb1 O11 2.3649(16) 2_656
Yb1 O31 2.3802(18) 5_666
Yb1 O21 2.3930(17) 8_556
Yb1 O22 2.4226(16) 3
S1 O11 1.4445(16) .
S1 O12 1.4486(16) .
S1 O13 1.4513(16) .
S1 O14 1.5384(16) .
S2 O21 1.4321(17) .
S2 O22 1.4350(17) .
S2 O23 1.5154(16) .
S2 O24 1.5185(16) 5_656
S3 O31 1.4329(18) .
S3 O32 1.4340(19) .
S3 O33 1.4479(16) .
S3 O34 1.5293(16) .
O13 Yb1 2.2553(15) 5_666
O24 B1 1.482(3) .
O24 S2 1.5185(16) 5_656
O14 B1 1.451(3) .
O33 Yb1 2.2104(16) 6_565
O31 Yb1 2.3802(18) 5_666
O12 Yb1 2.3304(16) 3_445
O23 B1 1.488(3) .
O11 Yb1 2.3649(16) 2_656
O34 B1 1.444(3) .
O22 Yb1 2.4226(16) 3_445
O21 Yb1 2.3930(17) 8_455
