#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:30:46 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049223.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_7049223
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 Dy2 O24 S6'
_chemical_formula_weight         922.98
_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                 93.450(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5683(19)
_cell_length_b                   11.4248(16)
_cell_length_c                   10.9703(17)
_cell_measurement_reflns_used    35217
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      38.132
_cell_measurement_theta_min      2.332
_cell_volume                     1697.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      301(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  0.0689
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30108
_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         34.992
_diffrn_reflns_theta_min         2.332
_exptl_absorpt_coefficient_mu    9.611
_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            colorless
_exptl_crystal_density_diffrn    3.612
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.7475
_exptl_transmission_factor_min   0.6663
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0163P)²+1.2088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3132
_reflns_number_total             3745
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00445a3.cif
_cod_data_source_block           mo_BA38_0m
_cod_depositor_comments
'Adding full bibliography for 7049219--7049233.cif.'
_cod_database_code               7049223
_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
Dy1 Dy 0.31191(2) 0.04818(2) 0.84573(2) 0.00655(3) Uani 1 1 d
S1 S 0.36070(4) -0.20111(5) 0.63970(5) 0.00633(9) Uani 1 1 d
S2 S 0.62850(4) 0.51217(5) 1.07769(5) 0.00741(10) Uani 1 1 d
S3 S 0.57808(4) 0.14776(5) 0.91865(5) 0.00709(10) Uani 1 1 d
O11 O 0.37703(14) -0.11018(15) 0.73015(18) 0.0139(4) Uani 1 1 d
O12 O 0.19645(14) 0.20205(16) 0.81633(17) 0.0137(4) Uani 1 1 d
O13 O 0.31904(13) 0.15688(15) 1.02372(16) 0.0107(3) Uani 1 1 d
O14 O 0.46469(12) -0.24859(15) 0.61843(16) 0.0102(3) Uani 1 1 d
O21 O 0.18761(14) -0.01722(16) 0.69022(19) 0.0140(4) Uani 1 1 d
O22 O 0.17651(15) -0.01920(16) 0.96914(18) 0.0149(4) Uani 1 1 d
O23 O 0.58209(14) 0.63251(14) 1.06177(18) 0.0126(3) Uani 1 1 d
O24 O 0.54220(13) 0.43037(14) 1.09694(17) 0.0094(3) Uani 1 1 d
O31 O 0.61860(17) 0.08356(19) 1.0225(2) 0.0240(5) Uani 1 1 d
O32 O 0.47944(14) 0.11069(18) 0.88077(19) 0.0198(4) Uani 1 1 d
O33 O 0.64530(14) 0.14910(16) 0.82122(18) 0.0156(4) Uani 1 1 d
O34 O 0.57478(14) 0.27610(15) 0.95730(18) 0.0143(4) Uani 1 1 d
B1 B 0.4991(2) 0.3292(2) 1.0271(2) 0.0086(5) 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'
Dy Dy -0.1892 4.4098 '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
O31 Dy1 O33 137.69(8) 5_657 2_656
O31 Dy1 O13 79.77(7) 5_657 .
O33 Dy1 O13 114.15(7) 2_656 .
O31 Dy1 O12 146.35(7) 5_657 .
O33 Dy1 O12 73.24(7) 2_656 .
O13 Dy1 O12 73.10(6) . .
O31 Dy1 O32 74.90(8) 5_657 .
O33 Dy1 O32 72.01(7) 2_656 .
O13 Dy1 O32 73.30(7) . .
O12 Dy1 O32 114.55(7) . .
O31 Dy1 O11 71.53(8) 5_657 .
O33 Dy1 O11 80.62(7) 2_656 .
O13 Dy1 O11 148.29(6) . .
O12 Dy1 O11 138.44(6) . .
O32 Dy1 O11 86.20(7) . .
O31 Dy1 O21 119.22(8) 5_657 .
O33 Dy1 O21 77.95(7) 2_656 .
O13 Dy1 O21 138.28(6) . .
O12 Dy1 O21 73.03(6) . .
O32 Dy1 O21 144.41(7) . .
O11 Dy1 O21 70.26(6) . .
O31 Dy1 O22 74.73(8) 5_657 .
O33 Dy1 O22 146.69(7) 2_656 .
O13 Dy1 O22 72.49(6) . .
O12 Dy1 O22 78.34(7) . .
O32 Dy1 O22 137.40(7) . .
O11 Dy1 O22 111.29(6) . .
O21 Dy1 O22 77.43(7) . .
O11 S1 O12 112.53(12) . 4_546
O11 S1 O13 112.79(11) . 6
O12 S1 O13 111.67(11) 4_546 6
O11 S1 O14 104.65(10) . .
O12 S1 O14 107.12(10) 4_546 .
O13 S1 O14 107.54(10) 6 .
O21 S2 O22 117.79(12) 8_556 3
O21 S2 O23 105.64(11) 8_556 .
O22 S2 O23 109.64(11) 3 .
O21 S2 O24 107.49(11) 8_556 .
O22 S2 O24 110.65(10) 3 .
O23 S2 O24 104.76(10) . .
O31 S3 O32 112.54(14) . .
O31 S3 O33 111.31(13) . .
O32 S3 O33 113.96(12) . .
O31 S3 O34 106.62(13) . .
O32 S3 O34 108.66(12) . .
O33 S3 O34 103.01(11) . .
S1 O11 Dy1 148.89(12) . .
S1 O12 Dy1 152.28(12) 4_556 .
S1 O13 Dy1 157.20(11) 6_556 .
B1 O14 S1 131.29(16) 6 .
S2 O21 Dy1 156.48(12) 8_455 .
S2 O22 Dy1 139.99(11) 3_445 .
B1 O23 S2 128.74(16) 5_667 .
B1 O24 S2 133.40(16) . .
S3 O31 Dy1 167.19(15) . 5_657
S3 O32 Dy1 172.50(14) . .
S3 O33 Dy1 142.60(12) . 2_656
B1 O34 S3 125.55(16) . .
O34 B1 O14 111.4(2) . 6_556
O34 B1 O24 109.19(19) . .
O14 B1 O24 105.6(2) 6_556 .
O34 B1 O23 107.2(2) . 5_667
O14 B1 O23 112.3(2) 6_556 5_667
O24 B1 O23 111.12(19) . 5_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O31 2.254(2) 5_657
Dy1 O33 2.2690(18) 2_656
Dy1 O13 2.3112(17) .
Dy1 O12 2.3638(18) .
Dy1 O32 2.3916(19) .
Dy1 O11 2.4076(17) .
Dy1 O21 2.4428(19) .
Dy1 O22 2.4699(19) .
S1 O11 1.4445(18) .
S1 O12 1.4503(18) 4_546
S1 O13 1.4516(18) 6
S1 O14 1.5426(18) .
S2 O21 1.432(2) 8_556
S2 O22 1.437(2) 3
S2 O23 1.5180(18) .
S2 O24 1.5227(18) .
S3 O31 1.436(2) .
S3 O32 1.441(2) .
S3 O33 1.4464(19) .
S3 O34 1.5278(18) .
O12 S1 1.4502(18) 4_556
O13 S1 1.4516(18) 6_556
O14 B1 1.458(3) 6
O21 S2 1.432(2) 8_455
O22 S2 1.437(2) 3_445
O23 B1 1.492(3) 5_667
O24 B1 1.487(3) .
O31 Dy1 2.254(2) 5_657
O33 Dy1 2.2691(18) 2_656
O34 B1 1.450(3) .
B1 O14 1.458(3) 6_556
B1 O23 1.492(3) 5_667
