#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:30:46 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049227.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_7049227
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 Er2 O24 S6'
_chemical_formula_weight         932.50
_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                 93.410(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.551(5)
_cell_length_b                   11.411(4)
_cell_length_c                   10.882(4)
_cell_measurement_reflns_used    3711
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      34.996
_cell_measurement_theta_min      2.335
_cell_volume                     1679.7(11)
_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  0.0423
_diffrn_reflns_av_unetI/netI     0.0217
_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            30081
_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         34.996
_diffrn_reflns_theta_min         2.335
_exptl_absorpt_coefficient_mu    10.807
_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            pink
_exptl_crystal_density_diffrn    3.687
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   0.7490
_exptl_transmission_factor_min   0.5827
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.00027(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   1.089
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0175
_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)+(0.0116P)²+6.6290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3342
_reflns_number_total             3711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00445a4.cif
_cod_data_source_block           mo_PN148II_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_original_cell_volume        1679.8(11)
_cod_database_code               7049227
_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
Er1 Er 0.31165(2) 0.04828(2) 0.34582(2) 0.00632(3) Uani 1 1 d
B1 B 0.49894(17) -0.3288(2) 0.0274(2) 0.0066(4) Uani 1 1 d
S1 S 0.62885(4) 0.51180(4) 0.57731(5) 0.00621(8) Uani 1 1 d
S2 S 0.36032(4) -0.20099(4) 0.13976(4) 0.00523(8) Uani 1 1 d
S3 S 0.57814(4) 0.14679(4) 0.41849(5) 0.00652(8) Uani 1 1 d
O11 O 0.18876(13) -0.01623(15) 0.19055(16) 0.0125(3) Uani 1 1 d
O12 O 0.17636(13) -0.01902(15) 0.46727(16) 0.0132(3) Uani 1 1 d
O13 O 0.58213(12) 0.63241(13) 0.56244(15) 0.0102(3) Uani 1 1 d
O14 O 0.54235(12) 0.43017(13) 0.59710(14) 0.0081(3) Uani 1 1 d
O21 O 0.37684(12) -0.10931(15) 0.23058(16) 0.0122(3) Uani 1 1 d
O22 O 0.19702(13) 0.20187(15) 0.31575(15) 0.0125(3) Uani 1 1 d
O23 O 0.31828(12) 0.15653(14) 0.52271(14) 0.0096(3) Uani 1 1 d
O24 O 0.46460(11) -0.24810(14) 0.11848(14) 0.0088(3) Uani 1 1 d
O31 O 0.62083(16) 0.08336(19) 0.52267(19) 0.0228(4) Uani 1 1 d
O32 O 0.47943(13) 0.10839(18) 0.38188(18) 0.0191(4) Uani 1 1 d
O33 O 0.35522(13) 0.14885(16) 0.18083(16) 0.0155(3) Uani 1 1 d
O34 O 0.57452(13) 0.27594(14) 0.45688(17) 0.0129(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'
Er Er -0.2586 4.9576 '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 Er1 O33 137.82(7) 5_656 .
O31 Er1 O23 80.19(7) 5_656 .
O33 Er1 O23 113.54(7) . .
O31 Er1 O22 146.37(7) 5_656 .
O33 Er1 O22 73.14(6) . .
O23 Er1 O22 72.95(6) . .
O31 Er1 O32 74.80(8) 5_656 .
O33 Er1 O32 71.96(7) . .
O23 Er1 O32 73.53(6) . .
O22 Er1 O32 115.08(7) . .
O31 Er1 O21 71.34(7) 5_656 .
O33 Er1 O21 80.89(7) . .
O23 Er1 O21 148.35(6) . .
O22 Er1 O21 138.50(6) . .
O32 Er1 O21 85.66(6) . .
O31 Er1 O11 118.84(8) 5_656 .
O33 Er1 O11 78.41(7) . .
O23 Er1 O11 138.17(6) . .
O22 Er1 O11 73.00(6) . .
O32 Er1 O11 144.44(6) . .
O21 Er1 O11 70.42(6) . .
O31 Er1 O12 74.59(8) 5_656 .
O33 Er1 O12 146.69(6) . .
O23 Er1 O12 73.00(6) . .
O22 Er1 O12 78.41(7) . .
O32 Er1 O12 137.65(7) . .
O21 Er1 O12 111.06(6) . .
O11 Er1 O12 76.98(7) . .
O34 B1 O24 111.31(18) 6 .
O34 B1 O14 108.92(17) 6 6
O24 B1 O14 106.17(17) . 6
O34 B1 O13 107.04(18) 6 2_645
O24 B1 O13 112.46(17) . 2_645
O14 B1 O13 110.94(17) 6 2_645
O11 S1 O12 117.75(11) 8_556 3
O11 S1 O13 105.68(10) 8_556 .
O12 S1 O13 109.73(10) 3 .
O11 S1 O14 107.51(10) 8_556 .
O12 S1 O14 110.80(10) 3 .
O13 S1 O14 104.46(10) . .
O21 S2 O22 112.82(11) . 4_545
O21 S2 O23 112.47(10) . 6
O22 S2 O23 111.61(10) 4_545 6
O21 S2 O24 104.40(9) . .
O22 S2 O24 107.28(10) 4_545 .
O23 S2 O24 107.73(9) 6 .
O31 S3 O32 112.85(13) . .
O31 S3 O33 110.93(12) . 2_655
O32 S3 O33 114.09(11) . 2_655
O31 S3 O34 106.68(12) . .
O32 S3 O34 108.86(11) . .
O33 S3 O34 102.65(10) 2_655 .
S1 O11 Er1 157.03(12) 8_455 .
S1 O12 Er1 139.53(10) 3_445 .
B1 O13 S1 128.58(14) 2_665 .
B1 O14 S1 133.54(14) 6_556 .
S2 O21 Er1 148.72(10) . .
S2 O22 Er1 152.12(10) 4 .
S2 O23 Er1 156.88(10) 6_556 .
B1 O24 S2 131.17(14) . .
S3 O31 Er1 167.07(14) . 5_656
S3 O32 Er1 173.28(12) . .
S3 O33 Er1 142.68(11) 2_655 .
B1 O34 S3 125.47(14) 6_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O31 2.2329(19) 5_656
Er1 O33 2.2395(18) .
Er1 O23 2.2845(17) .
Er1 O22 2.3519(17) .
Er1 O32 2.3848(19) .
Er1 O21 2.3915(17) .
Er1 O11 2.4157(17) .
Er1 O12 2.4467(18) .
B1 O34 1.447(3) 6
B1 O24 1.450(3) .
B1 O14 1.485(3) 6
B1 O13 1.493(3) 2_645
S1 O11 1.4356(17) 8_556
S1 O12 1.4365(18) 3
S1 O13 1.5196(17) .
S1 O14 1.5225(16) .
S2 O21 1.4474(17) .
S2 O22 1.4531(17) 4_545
S2 O23 1.4554(16) 6
S2 O24 1.5422(17) .
S3 O31 1.437(2) .
S3 O32 1.4411(19) .
S3 O33 1.4492(18) 2_655
S3 O34 1.5335(17) .
O11 S1 1.4356(17) 8_455
O12 S1 1.4365(18) 3_445
O13 B1 1.493(3) 2_665
O14 B1 1.485(3) 6_556
O22 S2 1.4532(17) 4
O23 S2 1.4554(16) 6_556
O31 Er1 2.2329(19) 5_656
O33 S3 1.4492(18) 2_655
O34 B1 1.447(3) 6_556
