#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:30:46 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049219.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_7049219
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 Ce2 O24 S6'
_chemical_formula_weight         878.22
_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                 93.6606(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7400(5)
_cell_length_b                   11.5371(4)
_cell_length_c                   11.3057(4)
_cell_measurement_reflns_used    2039
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.444
_cell_measurement_theta_min      2.307
_cell_volume                     1788.52(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0630
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16577
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         2.307
_exptl_absorpt_coefficient_mu    5.856
_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            yellow
_exptl_crystal_density_diffrn    3.262
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6730
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0215
_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)+(0.0178P)²+2.7211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1745
_reflns_number_total             2039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00445a1.cif
_cod_data_source_block           mo_MH065_0m
_cod_depositor_comments
'Adding full bibliography for 7049219--7049233.cif.'
_cod_database_code               7049219
_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
Ce1 Ce 0.18748(2) 0.45210(2) 0.15748(2) 0.00719(6) Uani 1 1 d
S1 S 0.13505(6) 0.70251(7) 0.36287(7) 0.00689(17) Uani 1 1 d
O11 O 0.03312(17) 0.2488(2) -0.1159(2) 0.0109(5) Uani 1 1 d
O12 O 0.17733(18) 0.6595(2) 0.4752(2) 0.0108(5) Uani 1 1 d
O13 O 0.11740(19) 0.6117(2) 0.2766(2) 0.0142(6) Uani 1 1 d
O14 O 0.19196(19) 0.7972(2) 0.3180(2) 0.0155(6) Uani 1 1 d
S2 S -0.07816(6) 0.34703(7) 0.07929(7) 0.00835(18) Uani 1 1 d
O21 O -0.07504(18) 0.2205(2) 0.0386(2) 0.0130(5) Uani 1 1 d
O22 O 0.01844(19) 0.3809(2) 0.1221(2) 0.0187(6) Uani 1 1 d
O23 O -0.14730(18) 0.3456(2) 0.1703(2) 0.0162(6) Uani 1 1 d
O24 O -0.1133(2) 0.4142(2) -0.0210(2) 0.0237(7) Uani 1 1 d
S3 S 0.37337(6) 0.51337(7) 0.42462(7) 0.00775(17) Uani 1 1 d
O31 O 0.42017(18) 0.6317(2) 0.4414(2) 0.0114(5) Uani 1 1 d
O32 O 0.45789(17) 0.4318(2) 0.4052(2) 0.0089(5) Uani 1 1 d
O33 O 0.32514(19) 0.4815(2) 0.5283(2) 0.0148(6) Uani 1 1 d
O34 O 0.31473(19) 0.5201(2) 0.3156(2) 0.0155(6) Uani 1 1 d
B1 B -0.0003(3) 0.1690(3) -0.0279(3) 0.0086(8) 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'
Ce Ce -0.2486 2.6331 '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
O24 Ce1 O23 138.77(9) 5_565 2
O24 Ce1 O12 78.05(9) 5_565 6_565
O23 Ce1 O12 114.49(9) 2 6_565
O24 Ce1 O14 144.35(9) 5_565 4_545
O23 Ce1 O14 73.87(8) 2 4_545
O12 Ce1 O14 73.14(8) 6_565 4_545
O24 Ce1 O22 75.53(10) 5_565 .
O23 Ce1 O22 72.44(9) 2 .
O12 Ce1 O22 71.56(8) 6_565 .
O14 Ce1 O22 113.51(9) 4_545 .
O24 Ce1 O13 72.99(9) 5_565 .
O23 Ce1 O13 79.85(9) 2 .
O12 Ce1 O13 147.35(8) 6_565 .
O14 Ce1 O13 139.22(8) 4_545 .
O22 Ce1 O13 86.68(9) . .
O24 Ce1 O34 120.36(9) 5_565 .
O23 Ce1 O34 76.74(9) 2 .
O12 Ce1 O34 139.49(8) 6_565 .
O14 Ce1 O34 73.42(8) 4_545 .
O22 Ce1 O34 144.38(8) . .
O13 Ce1 O34 70.52(8) . .
O24 Ce1 O33 74.81(9) 5_565 6_565
O23 Ce1 O33 145.88(9) 2 6_565
O12 Ce1 O33 71.40(8) 6_565 6_565
O14 Ce1 O33 76.40(8) 4_545 6_565
O22 Ce1 O33 136.27(8) . 6_565
O13 Ce1 O33 113.98(8) . 6_565
O34 Ce1 O33 79.06(8) . 6_565
O13 S1 O12 112.58(15) . .
O13 S1 O14 112.43(15) . .
O12 S1 O14 111.63(15) . .
O13 S1 O11 104.74(14) . 6_566
O12 S1 O11 107.81(14) . 6_566
O14 S1 O11 107.15(15) . 6_566
B1 O11 S1 131.9(2) . 6_565
S1 O12 Ce1 157.48(15) . 6_566
S1 O13 Ce1 147.44(16) . .
S1 O14 Ce1 152.51(16) . 4
O24 S2 O22 112.15(18) . .
O24 S2 O23 111.52(17) . .
O22 S2 O23 113.50(16) . .
O24 S2 O21 106.97(16) . .
O22 S2 O21 108.48(16) . .
O23 S2 O21 103.61(15) . .
B1 O21 S2 125.8(2) . .
S2 O22 Ce1 169.28(17) . .
S2 O23 Ce1 140.25(16) . 2
S2 O24 Ce1 168.17(19) . 5_565
O33 S3 O34 117.04(16) . .
O33 S3 O31 110.10(15) . .
O34 S3 O31 105.69(15) . .
O33 S3 O32 110.92(14) . .
O34 S3 O32 107.56(15) . .
O31 S3 O32 104.70(14) . .
B1 O31 S3 129.3(2) 4 .
B1 O32 S3 133.3(2) 8_556 .
S3 O33 Ce1 141.47(15) . 6_566
S3 O34 Ce1 155.91(16) . .
O21 B1 O11 111.3(3) . .
O21 B1 O32 108.9(3) . 8_455
O11 B1 O32 106.0(3) . 8_455
O21 B1 O31 107.4(3) . 4_545
O11 B1 O31 112.4(3) . 4_545
O32 B1 O31 110.8(3) 8_455 4_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O24 2.366(3) 5_565
Ce1 O23 2.397(2) 2
Ce1 O12 2.426(2) 6_565
Ce1 O14 2.440(3) 4_545
Ce1 O22 2.472(3) .
Ce1 O13 2.510(2) .
Ce1 O34 2.543(3) .
Ce1 O33 2.579(2) 6_565
S1 O13 1.441(2) .
S1 O12 1.450(2) .
S1 O14 1.454(3) .
S1 O11 1.542(2) 6_566
O11 B1 1.452(4) .
O11 S1 1.542(2) 6_565
O12 Ce1 2.426(2) 6_566
O14 Ce1 2.440(3) 4
S2 O24 1.431(3) .
S2 O22 1.437(3) .
S2 O23 1.444(3) .
S2 O21 1.532(2) .
O21 B1 1.439(5) .
O23 Ce1 2.397(2) 2
O24 Ce1 2.367(3) 5_565
S3 O33 1.431(3) .
S3 O34 1.431(3) .
S3 O31 1.516(2) .
S3 O32 1.522(2) .
O31 B1 1.488(5) 4
O32 B1 1.484(4) 8_556
O33 Ce1 2.579(2) 6_566
B1 O32 1.484(4) 8_455
B1 O31 1.488(4) 4_545
