#------------------------------------------------------------------------------
#$Date: 2019-12-26 21:24:38 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/17/2311787.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2311787
loop_
_publ_author_name
'Fulle, Kyle'
'Sanjeewa, Liurukara D.'
'McMillen, Colin D.'
'Kolis, Joseph W.'
_publ_section_title
;
 Crystal chemistry and the role of ionic radius in rare earth
 tetrasilicates:
 Ba₂RE₂Si₄O₁₂F₂ (RE
 = Er³⁺-Lu³⁺) and
 Ba₂RE₂Si₄O₁₃ (RE =
 La³⁺-Ho³⁺).
;
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              907
_journal_page_last               915
_journal_paper_doi               10.1107/S2052520617009544
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'Ba2 F2 Lu2 O12 Si4'
_chemical_formula_weight         966.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                107.73(3)
_cell_angle_beta                 101.81(4)
_cell_angle_gamma                93.01(4)
_cell_formula_units_Z            1
_cell_length_a                   5.451(3)
_cell_length_b                   7.1227(18)
_cell_length_c                   8.8937(18)
_cell_measurement_reflns_used    1958
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.9920
_cell_measurement_theta_min      2.4718
_cell_volume                     319.5(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2008)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2008)'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku AFC8S'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2710
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         25.241
_diffrn_reflns_theta_min         3.026
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    21.860
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.026
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.127
_refine_diff_density_max         2.604
_refine_diff_density_min         -3.567
_refine_diff_density_rms         0.456
_refine_ls_extinction_coef       0.0255(18)
_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   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0359
_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)+(0.0790P)²+31.2028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1116
_reflns_number_total             1148
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rm5005sup1.cif
_cod_data_source_block           Lu
_cod_database_code               2311787
_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.
;
_shelx_estimated_absorpt_t_min   0.144
_shelx_estimated_absorpt_t_max   0.168
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ba1 Ba 0.75782(9) 0.25769(7) 0.04574(6) 0.0126(3) Uani 1 1 d
Lu1 Lu 0.16320(6) 0.14784(5) 0.70058(4) 0.0093(3) Uani 1 1 d
Si1 Si 0.3845(4) 0.1775(3) 0.3683(3) 0.0095(5) Uani 1 1 d
Si2 Si 0.6784(4) 0.4400(3) 0.7097(3) 0.0083(5) Uani 1 1 d
O1 O 0.6132(11) 0.3133(9) 0.5173(7) 0.0130(13) Uani 1 1 d
O2 O 0.1667(11) 0.0888(9) 0.4377(7) 0.0136(13) Uani 1 1 d
O3 O 0.2516(11) 0.3256(9) 0.2738(8) 0.0128(12) Uani 1 1 d
O4 O 0.5075(11) 0.0155(9) 0.2497(8) 0.0139(13) Uani 1 1 d
O5 O 0.4478(11) 0.4140(9) 0.7927(7) 0.0116(13) Uani 1 1 d
O6 O 0.9312(11) 0.3772(10) 0.8017(8) 0.0129(13) Uani 1 1 d
F1 F 0.1464(11) 0.0975(9) 0.9233(7) 0.0215(12) 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
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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
F1 Ba1 F1 63.6(2) 2_656 1_654
F1 Ba1 O5 137.47(18) 2_656 2_666
F1 Ba1 O5 149.96(17) 1_654 2_666
F1 Ba1 O4 76.10(18) 2_656 2_655
F1 Ba1 O4 79.36(18) 1_654 2_655
O5 Ba1 O4 121.93(18) 2_666 2_655
F1 Ba1 O6 127.17(18) 2_656 2_766
F1 Ba1 O6 89.38(18) 1_654 2_766
O5 Ba1 O6 60.97(18) 2_666 2_766
O4 Ba1 O6 145.79(19) 2_655 2_766
F1 Ba1 O6 118.82(18) 2_656 1_554
F1 Ba1 O6 58.86(18) 1_654 1_554
O5 Ba1 O6 103.52(18) 2_666 1_554
O4 Ba1 O6 74.79(18) 2_655 1_554
O6 Ba1 O6 71.8(2) 2_766 1_554
F1 Ba1 O3 73.56(19) 2_656 1_655
F1 Ba1 O3 62.97(18) 1_654 1_655
O5 Ba1 O3 98.88(18) 2_666 1_655
O4 Ba1 O3 139.19(18) 2_655 1_655
O6 Ba1 O3 53.61(18) 2_766 1_655
O6 Ba1 O3 96.80(18) 1_554 1_655
F1 Ba1 O5 137.50(17) 2_656 1_554
F1 Ba1 O5 107.05(17) 1_654 1_554
O5 Ba1 O5 71.87(19) 2_666 1_554
O4 Ba1 O5 61.42(18) 2_655 1_554
O6 Ba1 O5 92.13(18) 2_766 1_554
O6 Ba1 O5 53.05(16) 1_554 1_554
O3 Ba1 O5 142.40(17) 1_655 1_554
F1 Ba1 O4 52.06(16) 2_656 .
F1 Ba1 O4 115.27(17) 1_654 .
O5 Ba1 O4 87.18(17) 2_666 .
O4 Ba1 O4 91.30(17) 2_655 .
O6 Ba1 O4 122.52(16) 2_766 .
O6 Ba1 O4 165.50(16) 1_554 .
O3 Ba1 O4 91.08(17) 1_655 .
O5 Ba1 O4 123.70(15) 1_554 .
F1 Ba1 F1 90.02(16) 2_656 1_554
F1 Ba1 F1 129.0(2) 1_654 1_554
O5 Ba1 F1 78.36(16) 2_666 1_554
O4 Ba1 F1 51.18(16) 2_655 1_554
O6 Ba1 F1 137.78(17) 2_766 1_554
O6 Ba1 F1 110.33(16) 1_554 1_554
O3 Ba1 F1 152.69(16) 1_655 1_554
O5 Ba1 F1 63.05(14) 1_554 1_554
O4 Ba1 F1 61.74(14) . 1_554
F1 Ba1 Si2 100.92(14) 2_656 2_766
F1 Ba1 Si2 72.86(14) 1_654 2_766
O5 Ba1 Si2 80.78(13) 2_666 2_766
O4 Ba1 Si2 149.93(13) 2_655 2_766
O6 Ba1 Si2 26.34(14) 2_766 2_766
O6 Ba1 Si2 81.06(13) 1_554 2_766
O3 Ba1 Si2 27.53(13) 1_655 2_766
O5 Ba1 Si2 116.21(12) 1_554 2_766
O4 Ba1 Si2 110.69(11) . 2_766
F1 Ba1 Si2 158.08(10) 1_554 2_766
F1 Ba1 Si2 132.58(12) 2_656 1_554
F1 Ba1 Si2 82.44(13) 1_654 1_554
O5 Ba1 Si2 87.92(14) 2_666 1_554
O4 Ba1 Si2 65.35(14) 2_655 1_554
O6 Ba1 Si2 81.29(14) 2_766 1_554
O6 Ba1 Si2 26.25(12) 1_554 1_554
O3 Ba1 Si2 120.48(13) 1_655 1_554
O5 Ba1 Si2 26.80(11) 1_554 1_554
O4 Ba1 Si2 148.43(11) . 1_554
F1 Ba1 Si2 86.73(11) 1_554 1_554
Si2 Ba1 Si2 99.23(6) 2_766 1_554
F1 Lu1 O6 78.5(2) . 1_455
F1 Lu1 O5 100.1(2) . .
O6 Lu1 O5 79.8(2) 1_455 .
F1 Lu1 O4 75.6(2) . 2_656
O6 Lu1 O4 146.9(2) 1_455 2_656
O5 Lu1 O4 84.8(2) . 2_656
F1 Lu1 O2 160.7(2) . .
O6 Lu1 O2 116.0(2) 1_455 .
O5 Lu1 O2 95.3(2) . .
O4 Lu1 O2 94.4(2) 2_656 .
F1 Lu1 O2 91.4(2) . 2_556
O6 Lu1 O2 95.3(2) 1_455 2_556
O5 Lu1 O2 166.2(2) . 2_556
O4 Lu1 O2 105.6(2) 2_656 2_556
O2 Lu1 O2 75.2(2) . 2_556
F1 Lu1 Si2 115.99(17) . .
O6 Lu1 Si2 99.96(17) 1_455 .
O5 Lu1 Si2 23.49(16) . .
O4 Lu1 Si2 73.86(16) 2_656 .
O2 Lu1 Si2 75.64(16) . .
O2 Lu1 Si2 150.70(16) 2_556 .
F1 Lu1 Lu1 127.62(17) . 2_556
O6 Lu1 Lu1 109.51(16) 1_455 2_556
O5 Lu1 Lu1 132.20(16) . 2_556
O4 Lu1 Lu1 102.61(16) 2_656 2_556
O2 Lu1 Lu1 37.68(15) . 2_556
O2 Lu1 Lu1 37.53(16) 2_556 2_556
Si2 Lu1 Lu1 113.27(6) . 2_556
F1 Lu1 Ba1 59.40(16) . 1_556
O6 Lu1 Ba1 102.48(16) 1_455 1_556
O5 Lu1 Ba1 52.65(17) . 1_556
O4 Lu1 Ba1 46.00(15) 2_656 1_556
O2 Lu1 Ba1 124.43(16) . 1_556
O2 Lu1 Ba1 141.08(18) 2_556 1_556
Si2 Lu1 Ba1 58.76(5) . 1_556
Lu1 Lu1 Ba1 148.00(3) 2_556 1_556
F1 Lu1 Ba1 38.41(15) . 1_456
O6 Lu1 Ba1 43.01(17) 1_455 1_456
O5 Lu1 Ba1 101.88(16) . 1_456
O4 Lu1 Ba1 113.97(17) 2_656 1_456
O2 Lu1 Ba1 147.83(16) . 1_456
O2 Lu1 Ba1 82.46(16) 2_556 1_456
Si2 Lu1 Ba1 125.23(5) . 1_456
Lu1 Lu1 Ba1 116.76(4) 2_556 1_456
Ba1 Lu1 Ba1 87.34(3) 1_556 1_456
F1 Lu1 Ba1 86.72(16) . 2_666
O6 Lu1 Ba1 40.55(16) 1_455 2_666
O5 Lu1 Ba1 39.40(16) . 2_666
O4 Lu1 Ba1 117.11(15) 2_656 2_666
O2 Lu1 Ba1 112.57(17) . 2_666
O2 Lu1 Ba1 135.18(17) 2_556 2_666
Si2 Lu1 Ba1 61.10(6) . 2_666
Lu1 Lu1 Ba1 133.65(3) 2_556 2_666
Ba1 Lu1 Ba1 72.88(5) 1_556 2_666
Ba1 Lu1 Ba1 68.76(4) 1_456 2_666
F1 Lu1 Ba1 34.64(15) . 2_656
O6 Lu1 Ba1 111.00(17) 1_455 2_656
O5 Lu1 Ba1 116.70(17) . 2_656
O4 Lu1 Ba1 51.74(16) 2_656 2_656
O2 Lu1 Ba1 126.81(17) . 2_656
O2 Lu1 Ba1 77.08(18) 2_556 2_656
Si2 Lu1 Ba1 119.40(5) . 2_656
Lu1 Lu1 Ba1 103.66(3) 2_556 2_656
Ba1 Lu1 Ba1 64.29(4) 1_556 2_656
Ba1 Lu1 Ba1 68.15(3) 1_456 2_656
Ba1 Lu1 Ba1 119.15(2) 2_666 2_656
O4 Si1 O2 115.1(3) . .
O4 Si1 O1 107.4(3) . .
O2 Si1 O1 110.6(3) . .
O4 Si1 O3 110.0(4) . .
O2 Si1 O3 106.4(4) . .
O1 Si1 O3 107.2(3) . .
O6 Si2 O5 110.6(3) . .
O6 Si2 O1 110.0(3) . .
O5 Si2 O1 112.2(3) . .
O6 Si2 O3 105.6(3) . 2_666
O5 Si2 O3 111.0(3) . 2_666
O1 Si2 O3 107.1(3) . 2_666
O6 Si2 Lu1 110.7(2) . .
O5 Si2 Lu1 33.2(2) . .
O1 Si2 Lu1 82.2(2) . .
O3 Si2 Lu1 136.6(2) 2_666 .
O6 Si2 Ba1 50.9(2) . 2_766
O5 Si2 Ba1 118.8(2) . 2_766
O1 Si2 Ba1 128.9(2) . 2_766
O3 Si2 Ba1 55.4(2) 2_666 2_766
Lu1 Si2 Ba1 145.89(8) . 2_766
O6 Si2 Ba1 51.9(2) . 1_556
O5 Si2 Ba1 58.7(2) . 1_556
O1 Si2 Ba1 128.2(3) . 1_556
O3 Si2 Ba1 124.0(2) 2_666 1_556
Lu1 Si2 Ba1 67.09(6) . 1_556
Ba1 Si2 Ba1 80.77(6) 2_766 1_556
Si2 O1 Si1 142.5(4) . .
Si1 O2 Lu1 126.3(3) . .
Si1 O2 Lu1 128.4(3) . 2_556
Lu1 O2 Lu1 104.8(2) . 2_556
Si1 O3 Si2 133.6(4) . 2_666
Si1 O3 Ba1 128.9(3) . 1_455
Si2 O3 Ba1 97.0(3) 2_666 1_455
Si1 O4 Lu1 131.2(4) . 2_656
Si1 O4 Ba1 124.7(3) . 2_655
Lu1 O4 Ba1 99.0(2) 2_656 2_655
Si1 O4 Ba1 104.7(3) . .
Lu1 O4 Ba1 96.0(2) 2_656 .
Ba1 O4 Ba1 88.70(17) 2_655 .
Si2 O5 Lu1 123.3(3) . .
Si2 O5 Ba1 120.6(3) . 2_666
Lu1 O5 Ba1 110.1(2) . 2_666
Si2 O5 Ba1 94.5(3) . 1_556
Lu1 O5 Ba1 92.2(2) . 1_556
Ba1 O5 Ba1 108.13(19) 2_666 1_556
Si2 O6 Lu1 128.5(4) . 1_655
Si2 O6 Ba1 102.8(3) . 2_766
Lu1 O6 Ba1 108.8(2) 1_655 2_766
Si2 O6 Ba1 101.9(3) . 1_556
Lu1 O6 Ba1 105.3(2) 1_655 1_556
Ba1 O6 Ba1 108.2(2) 2_766 1_556
Lu1 F1 Ba1 118.6(2) . 2_656
Lu1 F1 Ba1 112.4(2) . 1_456
Ba1 F1 Ba1 116.4(2) 2_656 1_456
Lu1 F1 Ba1 86.84(18) . 1_556
Ba1 F1 Ba1 89.98(16) 2_656 1_556
Ba1 F1 Ba1 129.0(2) 1_456 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 F1 2.693(6) 2_656
Ba1 F1 2.723(6) 1_654
Ba1 O5 2.771(6) 2_666
Ba1 O4 2.796(6) 2_655
Ba1 O6 2.815(6) 2_766
Ba1 O6 2.865(6) 1_554
Ba1 O3 2.936(6) 1_655
Ba1 O5 3.054(7) 1_554
Ba1 O4 3.286(6) .
Ba1 F1 3.309(6) 1_554
Ba1 Si2 3.539(3) 2_766
Ba1 Si2 3.564(3) 1_554
Lu1 F1 2.137(6) .
Lu1 O6 2.206(6) 1_455
Lu1 O5 2.213(6) .
Lu1 O4 2.232(7) 2_656
Lu1 O2 2.250(6) .
Lu1 O2 2.258(6) 2_556
Lu1 Si2 3.378(3) .
Lu1 Lu1 3.572(2) 2_556
Lu1 Ba1 3.839(2) 1_556
Lu1 Ba1 4.0512(17) 1_456
Lu1 Ba1 4.0983(17) 2_666
Lu1 Ba1 4.1620(13) 2_656
Si1 O4 1.588(6) .
Si1 O2 1.627(6) .
Si1 O1 1.631(6) .
Si1 O3 1.648(7) .
Si2 O6 1.611(7) .
Si2 O5 1.612(6) .
Si2 O1 1.626(6) .
Si2 O3 1.648(7) 2_666
Si2 Ba1 3.539(3) 2_766
Si2 Ba1 3.564(3) 1_556
O2 Lu1 2.258(6) 2_556
O3 Si2 1.648(7) 2_666
O3 Ba1 2.936(6) 1_455
O4 Lu1 2.232(7) 2_656
O4 Ba1 2.796(6) 2_655
O5 Ba1 2.771(6) 2_666
O5 Ba1 3.054(7) 1_556
O6 Lu1 2.206(6) 1_655
O6 Ba1 2.815(6) 2_766
O6 Ba1 2.865(6) 1_556
F1 Ba1 2.693(6) 2_656
F1 Ba1 2.723(6) 1_456
F1 Ba1 3.309(6) 1_556
