#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:30:46 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049222.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_7049222
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 Tm2'
_chemical_formula_weight         935.84
_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                 93.4500(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4981(4)
_cell_length_b                   11.3617(3)
_cell_length_c                   10.8327(3)
_cell_measurement_reflns_used    2207
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      29.991
_cell_measurement_theta_min      2.345
_cell_volume                     1658.31(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(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  0.0336
_diffrn_reflns_av_unetI/netI     0.0184
_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            18788
_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         29.991
_diffrn_reflns_theta_min         2.345
_exptl_absorpt_coefficient_mu    11.526
_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    3.748
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_transmission_factor_max   0.7482
_exptl_transmission_factor_min   0.6035
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.00036(3)
_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   1.043
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0117P)²+4.0159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0297
_refine_ls_wR_factor_ref         0.0303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2207
_reflns_number_total             2419
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00445a14.cif
_cod_data_source_block           mo_PN150_II_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__diffrn_radiation_source' replaced with
'_diffrn_radiation_source'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 

 Adding full bibliography for 7049219--7049233.cif.
;
_cod_database_code               7049222
_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
Tm1 Tm 0.18856(2) 0.04850(2) 0.15385(2) 0.00616(4) Uani 1 1 d
B1 B 0.5008(2) 0.1717(2) 0.4732(2) 0.0075(5) Uani 1 1 d
S1 S 0.07850(4) 0.14620(5) 0.41821(5) 0.00650(11) Uani 1 1 d
S2 S 0.13996(4) -0.20071(5) 0.36004(5) 0.00547(10) Uani 1 1 d
S3 S 0.37115(4) -0.01195(5) 0.42241(5) 0.00635(11) Uani 1 1 d
O11 O 0.12163(16) 0.08277(18) 0.52256(19) 0.0216(4) Uani 1 1 d
O12 O 0.02012(14) 0.10730(18) 0.11781(19) 0.0184(4) Uani 1 1 d
O13 O 0.14496(13) 0.14833(16) 0.31855(17) 0.0138(4) Uani 1 1 d
O14 O 0.42515(13) 0.22453(14) 0.54316(17) 0.0123(4) Uani 1 1 d
O21 O 0.12386(13) -0.10890(15) 0.26898(17) 0.0117(4) Uani 1 1 d
O22 O 0.30306(13) 0.20176(15) 0.18450(17) 0.0125(4) Uani 1 1 d
O23 O 0.18197(13) 0.15643(15) -0.02238(16) 0.0098(3) Uani 1 1 d
O24 O 0.03534(12) -0.24747(15) 0.38136(16) 0.0092(3) Uani 1 1 d
O31 O 0.31110(13) -0.01621(16) 0.30887(17) 0.0117(4) Uani 1 1 d
O32 O 0.32343(14) -0.01889(15) 0.03262(17) 0.0124(4) Uani 1 1 d
O33 O 0.58234(13) 0.13287(14) 0.56317(17) 0.0104(3) Uani 1 1 d
O34 O 0.45774(12) 0.07012(14) 0.40256(16) 0.0084(3) 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'
Tm Tm -0.3139 5.2483 '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
O11 Tm1 O13 137.84(7) 6 .
O11 Tm1 O23 80.20(7) 6 .
O13 Tm1 O23 113.65(7) . .
O11 Tm1 O22 146.39(7) 6 .
O13 Tm1 O22 73.19(7) . .
O23 Tm1 O22 73.07(6) . .
O11 Tm1 O21 71.44(7) 6 .
O13 Tm1 O21 80.76(7) . .
O23 Tm1 O21 148.46(6) . .
O22 Tm1 O21 138.28(6) . .
O11 Tm1 O12 74.64(8) 6 .
O13 Tm1 O12 72.06(7) . .
O23 Tm1 O12 73.81(6) . .
O22 Tm1 O12 115.53(7) . .
O21 Tm1 O12 85.40(6) . .
O11 Tm1 O31 118.69(7) 6 .
O13 Tm1 O31 78.43(7) . .
O23 Tm1 O31 138.20(6) . .
O22 Tm1 O31 72.97(6) . .
O21 Tm1 O31 70.24(6) . .
O12 Tm1 O31 144.31(7) . .
O11 Tm1 O32 74.39(7) 6 .
O13 Tm1 O32 146.83(6) . .
O23 Tm1 O32 73.03(6) . .
O22 Tm1 O32 78.54(6) . .
O21 Tm1 O32 110.93(6) . .
O12 Tm1 O32 137.64(7) . .
O31 Tm1 O32 76.97(6) . .
O14 B1 O24 111.4(2) . 3
O14 B1 O34 109.14(19) . .
O24 B1 O34 105.74(19) 3 .
O14 B1 O33 107.3(2) . .
O24 B1 O33 112.3(2) 3 .
O34 B1 O33 110.96(19) . .
O11 S1 O12 112.69(13) . 2
O11 S1 O13 110.88(12) . .
O12 S1 O13 114.19(11) 2 .
O11 S1 O14 106.57(12) . 7_556
O12 S1 O14 109.01(11) 2 7_556
O13 S1 O14 102.72(10) . 7_556
O21 S2 O22 112.73(11) . 4_545
O21 S2 O23 112.57(11) . 6_556
O22 S2 O23 111.72(10) 4_545 6_556
O21 S2 O24 104.50(10) . .
O22 S2 O24 107.24(10) 4_545 .
O23 S2 O24 107.53(10) 6_556 .
O31 S3 O32 117.64(11) . 6_556
O31 S3 O33 105.51(10) . 5_656
O32 S3 O33 109.88(11) 6_556 5_656
O31 S3 O34 107.42(10) . .
O32 S3 O34 110.83(10) 6_556 .
O33 S3 O34 104.68(10) 5_656 .
S1 O11 Tm1 167.09(14) . 6_556
S1 O12 Tm1 173.34(13) 2 .
S1 O13 Tm1 142.88(11) . .
B1 O14 S1 125.50(16) . 7_556
S2 O21 Tm1 149.06(11) . .
S2 O22 Tm1 151.91(11) 4 .
S2 O23 Tm1 156.85(11) 6 .
B1 O24 S2 131.06(16) 3_445 .
S3 O31 Tm1 157.03(12) . .
S3 O32 Tm1 139.57(11) 6 .
B1 O33 S3 128.33(15) . 5_656
B1 O34 S3 133.22(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 O11 2.2155(19) 6
Tm1 O13 2.2232(18) .
Tm1 O23 2.2662(17) .
Tm1 O22 2.3387(17) .
Tm1 O21 2.3764(17) .
Tm1 O12 2.3793(18) .
Tm1 O31 2.4005(17) .
Tm1 O32 2.4317(18) .
B1 O14 1.439(3) .
B1 O24 1.451(3) 3
B1 O34 1.483(3) .
B1 O33 1.492(3) .
S1 O11 1.434(2) .
S1 O12 1.4342(19) 2
S1 O13 1.4447(19) .
S1 O14 1.5288(17) 7_556
S2 O21 1.4432(17) .
S2 O22 1.4480(18) 4_545
S2 O23 1.4526(17) 6_556
S2 O24 1.5391(17) .
S3 O31 1.4325(18) .
S3 O32 1.4337(19) 6_556
S3 O33 1.5147(17) 5_656
S3 O34 1.5205(17) .
O11 Tm1 2.2155(19) 6_556
O12 S1 1.4342(19) 2
O14 S1 1.5288(17) 7_556
O22 S2 1.4481(18) 4
O23 S2 1.4526(17) 6
O24 B1 1.451(3) 3_445
O32 S3 1.4337(19) 6
O33 S3 1.5147(17) 5_656
