#------------------------------------------------------------------------------
#$Date: 2026-02-20 23:59:16 +0100 (Fri 20 de Feb de 2026) $
#$Revision: 304568 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/54/7135444.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_7135444
loop_
_publ_author_name
'Wei, Yu-Long'
'Yao, Wen-Dong'
'Lv, Yi-Lei'
'Ma, Liang'
'Tang, Ru-Ling'
_publ_section_title
;
 REV₃(BO₃)₄ (RE = La-Nd): a series of
 rare earth vanadoborates exhibit large birefringence induced by distorted
 VIIIO₆ groups.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d6cc00362a
_journal_year                    2026
_chemical_formula_moiety         'B4 O12 Pr V3'
_chemical_formula_sum            'B4 O12 Pr V3'
_chemical_formula_weight         528.97
_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'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2023-04-07 deposited with the CCDC.	2026-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.864(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5419(9)
_cell_length_b                   9.6567(13)
_cell_length_c                   11.5679(14)
_cell_measurement_reflns_used    2884
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      3.50
_cell_volume                     814.30(18)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4851
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.502
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.292
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0410 after correction.
The Ratio of minimum to maximum transmission is 0.8444.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.315
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0205
_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)+(0.0147P)²+1.8322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                845
_reflns_number_total             898
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc00362a2.cif
_cod_data_source_block           wyl787g2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7135444
_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.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.0000 0.46448(3) 0.7500 0.00592(9) Uani 1 2 d S T P . .
V1 V 0.55627(8) 0.74839(6) 1.02796(5) 0.00173(13) Uiso 1 1 d . . . . .
V2 V 0.5000 0.41559(8) 0.7500 0.00278(17) Uani 1 2 d S T P . .
O1 O 0.2500(3) 0.6152(3) 0.4919(2) 0.0060(5) Uani 1 1 d . . . . .
O2 O 0.3963(3) 0.4025(3) 0.5736(2) 0.0040(5) Uani 1 1 d . . . . .
O3 O 0.4386(3) 0.7592(2) 0.8577(2) 0.0060(5) Uani 1 1 d . . . . .
O4 O 0.3053(3) 0.5486(2) 0.7608(2) 0.0054(5) Uani 1 1 d . . . . .
O5 O 0.1631(3) 0.7643(3) 0.7062(2) 0.0064(5) Uani 1 1 d . . . . .
O6 O 0.0968(3) 0.4039(3) 0.4366(2) 0.0050(5) Uani 1 1 d . . . . .
B1 B 0.3062(5) 0.6878(4) 0.7776(3) 0.0033(7) Uiso 1 1 d . . . . .
B2 B 0.2493(5) 0.4712(4) 0.5030(3) 0.0019(7) Uiso 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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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
_geom_angle_publ_flag
O3 Pr1 O3 71.82(12) 4_546 3_445 ?
O3 Pr1 O6 91.41(8) 4_546 5_566 ?
O3 Pr1 O6 144.70(8) 4_546 6_566 ?
O3 Pr1 O6 144.70(8) 3_445 5_566 ?
O3 Pr1 O6 91.41(8) 3_445 6_566 ?
O3 Pr1 B1 25.05(9) 4_546 4_546 ?
O3 Pr1 B1 60.67(10) 4_546 3_445 ?
O3 Pr1 B1 25.05(9) 3_445 3_445 ?
O3 Pr1 B1 60.67(9) 3_445 4_546 ?
O3 Pr1 B2 80.25(10) 4_546 5_566 ?
O3 Pr1 B2 80.25(10) 3_445 6_566 ?
O3 Pr1 B2 119.55(9) 4_546 6_566 ?
O3 Pr1 B2 119.55(9) 3_445 5_566 ?
O4 Pr1 O3 89.78(8) 2_556 3_445 ?
O4 Pr1 O3 123.27(8) 2_556 4_546 ?
O4 Pr1 O3 89.78(8) . 4_546 ?
O4 Pr1 O3 123.27(8) . 3_445 ?
O4 Pr1 O4 140.70(12) 2_556 . ?
O4 Pr1 O6 86.30(8) 2_556 6_566 ?
O4 Pr1 O6 86.30(8) . 5_566 ?
O4 Pr1 O6 73.47(8) . 6_566 ?
O4 Pr1 O6 73.47(8) 2_556 5_566 ?
O4 Pr1 B1 80.02(9) . 4_546 ?
O4 Pr1 B1 138.83(9) . 3_445 ?
O4 Pr1 B1 138.83(9) 2_556 4_546 ?
O4 Pr1 B1 80.02(9) 2_556 3_445 ?
O4 Pr1 B2 108.65(9) . 5_566 ?
O4 Pr1 B2 62.99(8) 2_556 5_566 ?
O4 Pr1 B2 62.99(8) . 6_566 ?
O4 Pr1 B2 108.65(9) 2_556 6_566 ?
O6 Pr1 O6 117.47(12) 6_566 5_566 ?
O6 Pr1 B1 119.75(9) 5_566 3_445 ?
O6 Pr1 B1 113.47(9) 5_566 4_546 ?
O6 Pr1 B1 119.75(9) 6_566 4_546 ?
O6 Pr1 B1 113.47(9) 6_566 3_445 ?
O6 Pr1 B2 25.19(9) 6_566 6_566 ?
O6 Pr1 B2 134.22(10) 6_566 5_566 ?
O6 Pr1 B2 25.19(9) 5_566 5_566 ?
O6 Pr1 B2 134.22(10) 5_566 6_566 ?
B1 Pr1 B1 60.99(14) 3_445 4_546 ?
B1 Pr1 B2 105.22(10) 3_445 6_566 ?
B1 Pr1 B2 94.70(10) 4_546 6_566 ?
B1 Pr1 B2 94.70(10) 3_445 5_566 ?
B1 Pr1 B2 105.22(10) 4_546 5_566 ?
B2 Pr1 B2 156.94(16) 6_566 5_566 ?
O1 V1 O1 79.28(11) 2_656 8_566 ?
O1 V1 O2 93.89(10) 2_656 6_566 ?
O1 V1 O5 88.06(10) 2_656 8_566 ?
O2 V1 O1 172.14(9) 6_566 8_566 ?
O3 V1 O1 85.68(10) . 8_566 ?
O3 V1 O1 94.31(10) . 2_656 ?
O3 V1 O2 98.82(10) . 6_566 ?
O3 V1 O5 176.53(11) . 8_566 ?
O3 V1 O6 91.73(10) . 4_556 ?
O5 V1 O1 97.26(9) 8_566 8_566 ?
O5 V1 O2 78.47(9) 8_566 6_566 ?
O6 V1 O1 169.09(10) 4_556 2_656 ?
O6 V1 O1 92.15(10) 4_556 8_566 ?
O6 V1 O2 94.14(10) 4_556 6_566 ?
O6 V1 O5 86.33(10) 4_556 8_566 ?
O2 V2 O2 172.71(15) 2_656 . ?
O2 V2 O5 78.74(9) . 3_545 ?
O2 V2 O5 96.02(10) . 4_546 ?
O2 V2 O5 96.01(10) 2_656 3_545 ?
O2 V2 O5 78.74(9) 2_656 4_546 ?
O4 V2 O2 90.17(9) 2_656 2_656 ?
O4 V2 O2 94.56(10) . 2_656 ?
O4 V2 O2 94.56(10) 2_656 . ?
O4 V2 O2 90.17(9) . . ?
O4 V2 O4 99.06(14) . 2_656 ?
O4 V2 O5 86.86(10) . 4_546 ?
O4 V2 O5 167.86(10) 2_656 4_546 ?
O4 V2 O5 86.86(10) 2_656 3_545 ?
O4 V2 O5 167.86(10) . 3_545 ?
O5 V2 O5 89.38(14) 4_546 3_545 ?
V1 O1 V1 100.72(11) 2_656 8_465 ?
B2 O1 V1 132.07(19) . 2_656 ?
B2 O1 V1 126.19(19) . 8_465 ?
V2 O2 V1 101.95(10) . 6_565 ?
B2 O2 V1 129.2(2) . 6_565 ?
B2 O2 V2 128.7(2) . . ?
V1 O3 Pr1 117.51(11) . 3 ?
B1 O3 Pr1 105.4(2) . 3 ?
B1 O3 V1 136.6(2) . . ?
V2 O4 Pr1 119.46(11) . . ?
B1 O4 Pr1 108.1(2) . . ?
B1 O4 V2 132.4(2) . . ?
V1 O5 V2 100.83(10) 8_465 3_455 ?
B1 O5 V1 128.4(2) . 8_465 ?
B1 O5 V2 130.8(2) . 3_455 ?
V1 O6 Pr1 120.89(10) 4_546 5_566 ?
B2 O6 Pr1 105.36(19) . 5_566 ?
B2 O6 V1 133.3(2) . 4_546 ?
O3 B1 Pr1 49.57(16) . 3 ?
O3 B1 O5 117.2(3) . . ?
O4 B1 Pr1 145.4(2) . 3 ?
O4 B1 O3 125.1(3) . . ?
O4 B1 O5 117.8(3) . . ?
O5 B1 Pr1 78.22(19) . 3 ?
O1 B2 Pr1 74.34(16) . 5_566 ?
O2 B2 Pr1 149.4(2) . 5_566 ?
O2 B2 O1 121.1(3) . . ?
O2 B2 O6 122.6(3) . . ?
O6 B2 Pr1 49.45(15) . 5_566 ?
O6 B2 O1 116.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O3 2.448(2) 3_445 ?
Pr1 O3 2.448(2) 4_546 ?
Pr1 O4 2.414(2) . ?
Pr1 O4 2.414(2) 2_556 ?
Pr1 O6 2.449(2) 5_566 ?
Pr1 O6 2.449(2) 6_566 ?
Pr1 B1 3.101(4) 3_445 ?
Pr1 B1 3.101(4) 4_546 ?
Pr1 B2 3.108(3) 5_566 ?
Pr1 B2 3.108(3) 6_566 ?
V1 O1 2.088(2) 8_566 ?
V1 O1 2.004(2) 2_656 ?
V1 O2 2.045(2) 6_566 ?
V1 O3 1.945(3) . ?
V1 O5 2.016(2) 8_566 ?
V1 O6 1.999(2) 4_556 ?
V2 O2 1.993(2) . ?
V2 O2 1.993(2) 2_656 ?
V2 O4 1.978(2) . ?
V2 O4 1.978(2) 2_656 ?
V2 O5 2.055(2) 4_546 ?
V2 O5 2.055(2) 3_545 ?
O1 V1 2.088(2) 8_465 ?
O1 V1 2.004(2) 2_656 ?
O1 B2 1.396(5) . ?
O2 V1 2.045(2) 6_565 ?
O2 B2 1.369(4) . ?
O3 Pr1 2.448(2) 3 ?
O3 B1 1.362(5) . ?
O4 B1 1.358(5) . ?
O5 V1 2.016(2) 8_465 ?
O5 V2 2.055(2) 3_455 ?
O5 B1 1.391(5) . ?
O6 Pr1 2.449(2) 5_566 ?
O6 V1 1.999(2) 4_546 ?
O6 B2 1.372(4) . ?
B1 Pr1 3.101(4) 3 ?
B2 Pr1 3.108(3) 5_566 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pr1 O3 B1 O4 136.4(3) 3 . . . ?
Pr1 O3 B1 O5 -42.4(3) 3 . . . ?
Pr1 O4 B1 Pr1 -157.2(3) . . . 3 ?
Pr1 O4 B1 O3 135.0(3) . . . . ?
Pr1 O4 B1 O5 -46.3(3) . . . . ?
Pr1 O6 B2 O1 35.1(3) 5_566 . . . ?
Pr1 O6 B2 O2 -142.9(3) 5_566 . . . ?
V1 O1 B2 Pr1 85.29(17) 8_465 . . 5_566 ?
V1 O1 B2 Pr1 -108.6(2) 2_656 . . 5_566 ?
V1 O1 B2 O2 42.5(4) 2_656 . . . ?
V1 O1 B2 O2 -123.7(3) 8_465 . . . ?
V1 O1 B2 O6 -135.5(2) 2_656 . . . ?
V1 O1 B2 O6 58.3(3) 8_465 . . . ?
V1 O2 B2 Pr1 -7.5(6) 6_565 . . 5_566 ?
V1 O2 B2 O1 -121.1(3) 6_565 . . . ?
V1 O2 B2 O6 56.8(4) 6_565 . . . ?
V1 O3 B1 Pr1 170.9(4) . . . 3 ?
V1 O3 B1 O4 -52.7(5) . . . . ?
V1 O3 B1 O5 128.5(3) . . . . ?
V1 O5 B1 Pr1 101.2(2) 8_465 . . 3 ?
V1 O5 B1 O3 132.8(3) 8_465 . . . ?
V1 O5 B1 O4 -46.0(4) 8_465 . . . ?
V1 O6 B2 Pr1 -172.3(3) 4_546 . . 5_566 ?
V1 O6 B2 O1 -137.2(2) 4_546 . . . ?
V1 O6 B2 O2 44.8(4) 4_546 . . . ?
V2 O2 B2 Pr1 176.7(3) . . . 5_566 ?
V2 O2 B2 O1 63.2(4) . . . . ?
V2 O2 B2 O6 -119.0(3) . . . . ?
V2 O4 B1 Pr1 24.9(6) . . . 3 ?
V2 O4 B1 O3 -42.9(5) . . . . ?
V2 O4 B1 O5 135.8(3) . . . . ?
V2 O5 B1 Pr1 -80.2(2) 3_455 . . 3 ?
V2 O5 B1 O3 -48.6(4) 3_455 . . . ?
V2 O5 B1 O4 132.6(3) 3_455 . . . ?
