#------------------------------------------------------------------------------
#$Date: 2021-10-07 02:09:25 +0300 (Thu, 07 Oct 2021) $
#$Revision: 269803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708515.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_7708515
loop_
_publ_author_name
'Qiu, Haotian'
'Xia, Ming'
'Cai, Wenbing'
'Yang, Zhihua'
'Liu, Yanli'
'Mutailipu, Miriding'
'Pan, Shilie'
_publ_section_title
;
 BaZn₃(BO₃)₂F₂: a new
 beryllium-free zincoborate with a KBBF-type structure.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13216
_journal_page_last               13219
_journal_paper_doi               10.1039/d1dt02356j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'B2 Ba1 F2 O6 Zn3'
_chemical_formula_sum            'B2 Ba F2 O6 Zn3'
_chemical_formula_weight         489.07
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-07 deposited with the CCDC.	2021-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.8900(5)
_cell_length_b                   4.8900(5)
_cell_length_c                   7.7146(10)
_cell_measurement_reflns_used    2631
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      4.81
_cell_volume                     159.76(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4094
_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         27.428
_diffrn_reflns_theta_min         2.640
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.239
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.7054.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.083
_exptl_crystal_description       block
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.087(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0102
_refine_ls_R_factor_gt           0.0098
_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)+(0.0088P)²+0.0560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0245
_refine_ls_wR_factor_ref         0.0245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                243
_reflns_number_total             250
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02356j2.cif
_cod_data_source_block           1
_cod_original_cell_volume        159.76(4)
_cod_database_code               7708515
_shelx_shelxl_version_number     2016/6
_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 1.000000 0.000000 1.000000 0.01074(13) Uani 1 6 d S T P . .
Zn1 Zn 0.000000 0.000000 0.500000 0.00768(15) Uani 1 6 d S T P . .
Zn2 Zn 0.666667 0.333333 0.71259(6) 0.00863(13) Uani 1 3 d S T P . .
B1 B 0.333333 0.666667 0.6735(5) 0.0085(7) Uani 1 3 d S T P . .
O1 O 0.2957(3) 0.3687(3) 0.67063(17) 0.0108(3) Uani 1 1 d . . . . .
F1 F 0.666667 0.333333 0.9679(3) 0.0152(4) Uani 1 3 d S T P . .
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'
Ba Ba -0.3244 2.2819 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O1 Ba1 O1 180.0 5_657 2_655 ?
O1 Ba1 O1 123.62(4) 2_655 4_657 ?
O1 Ba1 O1 56.38(4) 2_655 1_655 ?
O1 Ba1 O1 56.38(4) 2_655 3_655 ?
O1 Ba1 O1 123.62(4) 2_655 6_657 ?
O1 Ba1 O1 123.62(4) 5_657 1_655 ?
O1 Ba1 O1 56.38(4) 3_655 1_655 ?
O1 Ba1 O1 56.38(4) 5_657 4_657 ?
O1 Ba1 O1 56.38(4) 6_657 4_657 ?
O1 Ba1 O1 180.0 6_657 3_655 ?
O1 Ba1 O1 123.62(4) 3_655 4_657 ?
O1 Ba1 O1 180.0 1_655 4_657 ?
O1 Ba1 O1 123.62(4) 5_657 3_655 ?
O1 Ba1 O1 56.38(4) 5_657 6_657 ?
O1 Ba1 O1 123.62(4) 6_657 1_655 ?
F1 Ba1 O1 61.01(5) 4_757 5_657 ?
F1 Ba1 O1 100.07(5) 1_655 6_657 ?
F1 Ba1 O1 79.93(5) 4_757 4_657 ?
F1 Ba1 O1 61.01(5) 4_657 4_657 ?
F1 Ba1 O1 118.99(5) 4_657 1_655 ?
F1 Ba1 O1 116.09(5) 1_545 1_655 ?
F1 Ba1 O1 100.07(5) 1_545 5_657 ?
F1 Ba1 O1 116.09(5) . 3_655 ?
F1 Ba1 O1 63.91(5) 4_767 1_655 ?
F1 Ba1 O1 79.93(5) 1_655 3_655 ?
F1 Ba1 O1 79.93(5) 4_767 5_657 ?
F1 Ba1 O1 100.07(5) 4_657 3_655 ?
F1 Ba1 O1 61.01(5) 1_655 1_655 ?
F1 Ba1 O1 100.07(5) . 4_657 ?
F1 Ba1 O1 100.07(5) 4_757 1_655 ?
F1 Ba1 O1 61.01(5) . 2_655 ?
F1 Ba1 O1 118.99(5) 1_655 4_657 ?
F1 Ba1 O1 116.09(5) 1_655 2_655 ?
F1 Ba1 O1 63.91(5) 4_757 3_655 ?
F1 Ba1 O1 116.09(5) 4_757 6_657 ?
F1 Ba1 O1 118.99(5) 4_757 2_655 ?
F1 Ba1 O1 63.91(5) . 6_657 ?
F1 Ba1 O1 63.91(5) 1_545 4_657 ?
F1 Ba1 O1 61.01(5) 4_767 6_657 ?
F1 Ba1 O1 63.91(5) 1_655 5_657 ?
F1 Ba1 O1 118.99(5) 1_545 6_657 ?
F1 Ba1 O1 79.93(5) . 1_655 ?
F1 Ba1 O1 79.93(5) 4_657 6_657 ?
F1 Ba1 O1 116.09(5) 4_767 4_657 ?
F1 Ba1 O1 61.01(5) 1_545 3_655 ?
F1 Ba1 O1 118.99(5) . 5_657 ?
F1 Ba1 O1 100.07(5) 4_767 2_655 ?
F1 Ba1 O1 116.09(5) 4_657 5_657 ?
F1 Ba1 O1 79.93(5) 1_545 2_655 ?
F1 Ba1 O1 118.99(5) 4_767 3_655 ?
F1 Ba1 O1 63.91(5) 4_657 2_655 ?
F1 Ba1 F1 119.246(15) 4_757 4_657 ?
F1 Ba1 F1 60.754(14) 4_757 1_655 ?
F1 Ba1 F1 180.0 4_757 . ?
F1 Ba1 F1 60.754(14) . 4_767 ?
F1 Ba1 F1 119.245(14) 4_767 4_657 ?
F1 Ba1 F1 60.755(14) 1_545 4_657 ?
F1 Ba1 F1 60.754(14) 4_757 1_545 ?
F1 Ba1 F1 180.0 4_657 1_655 ?
F1 Ba1 F1 119.246(15) . 1_655 ?
F1 Ba1 F1 119.245(14) 1_545 1_655 ?
F1 Ba1 F1 60.755(14) 4_767 1_655 ?
F1 Ba1 F1 119.246(15) . 1_545 ?
F1 Ba1 F1 119.246(15) 4_757 4_767 ?
F1 Ba1 F1 60.754(14) . 4_657 ?
F1 Ba1 F1 180.0 4_767 1_545 ?
Ba1 Zn1 Ba1 180.0 1_455 1_454 ?
O1 Zn1 Ba1 128.52(4) 4_556 1_455 ?
O1 Zn1 Ba1 128.52(4) 3 1_454 ?
O1 Zn1 Ba1 128.52(4) 5_556 1_455 ?
O1 Zn1 Ba1 128.52(4) 6_556 1_455 ?
O1 Zn1 Ba1 128.52(4) 2 1_454 ?
O1 Zn1 Ba1 51.48(4) . 1_455 ?
O1 Zn1 Ba1 51.48(4) 5_556 1_454 ?
O1 Zn1 Ba1 51.48(4) 3 1_455 ?
O1 Zn1 Ba1 128.52(4) . 1_454 ?
O1 Zn1 Ba1 51.48(4) 4_556 1_454 ?
O1 Zn1 Ba1 51.48(4) 6_556 1_454 ?
O1 Zn1 Ba1 51.48(4) 2 1_455 ?
O1 Zn1 O1 85.30(5) 4_556 5_556 ?
O1 Zn1 O1 85.30(6) . 3 ?
O1 Zn1 O1 94.70(6) 4_556 2 ?
O1 Zn1 O1 85.30(6) 6_556 5_556 ?
O1 Zn1 O1 85.30(6) . 2 ?
O1 Zn1 O1 85.30(6) 3 2 ?
O1 Zn1 O1 94.70(6) 6_556 2 ?
O1 Zn1 O1 85.30(6) 4_556 6_556 ?
O1 Zn1 O1 94.70(6) . 6_556 ?
O1 Zn1 O1 180.0 . 4_556 ?
O1 Zn1 O1 180.0 5_556 2 ?
O1 Zn1 O1 94.70(6) 4_556 3 ?
O1 Zn1 O1 94.70(6) . 5_556 ?
O1 Zn1 O1 180.0 6_556 3 ?
O1 Zn1 O1 94.70(6) 3 5_556 ?
Ba1 Zn2 Ba1 85.858(11) . 1_455 ?
Ba1 Zn2 Ba1 85.858(11) . 1_565 ?
Ba1 Zn2 Ba1 85.858(11) 1_565 1_455 ?
O1 Zn2 Ba1 57.62(4) 3_665 1_565 ?
O1 Zn2 Ba1 143.44(4) 3_665 1_455 ?
O1 Zn2 Ba1 92.44(4) 3_665 . ?
O1 Zn2 Ba1 57.62(4) . 1_455 ?
O1 Zn2 Ba1 143.44(4) 2_655 1_565 ?
O1 Zn2 Ba1 57.62(4) 2_655 . ?
O1 Zn2 Ba1 143.44(4) . . ?
O1 Zn2 Ba1 92.44(4) . 1_565 ?
O1 Zn2 Ba1 92.44(4) 2_655 1_455 ?
O1 Zn2 O1 117.26(2) 2_655 3_665 ?
O1 Zn2 O1 117.26(2) 2_655 . ?
O1 Zn2 O1 117.26(2) 3_665 . ?
O1 Zn2 F1 99.64(4) . . ?
O1 Zn2 F1 99.63(4) 3_665 . ?
O1 Zn2 F1 99.64(4) 2_655 . ?
F1 Zn2 Ba1 51.855(7) . . ?
F1 Zn2 Ba1 51.855(7) . 1_455 ?
F1 Zn2 Ba1 51.855(7) . 1_565 ?
O1 B1 O1 119.974(10) 2_665 . ?
O1 B1 O1 119.975(10) 3_565 2_665 ?
O1 B1 O1 119.975(10) 3_565 . ?
Zn1 O1 Ba1 95.47(5) . 1_455 ?
Zn2 O1 Ba1 89.79(5) . 1_455 ?
Zn2 O1 Zn1 107.47(6) . . ?
B1 O1 Ba1 112.85(17) . 1_455 ?
B1 O1 Zn1 125.89(15) . . ?
B1 O1 Zn2 117.24(9) . . ?
Ba1 F1 Ba1 119.245(14) . 1_455 ?
Ba1 F1 Ba1 119.245(14) 1_565 1_455 ?
Ba1 F1 Ba1 119.245(14) . 1_565 ?
Zn2 F1 Ba1 95.01(5) . 1_455 ?
Zn2 F1 Ba1 95.01(5) . 1_565 ?
Zn2 F1 Ba1 95.01(5) . . ?
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
Ba1 O1 3.0316(14) 5_657 ?
Ba1 O1 3.0316(14) 2_655 ?
Ba1 O1 3.0316(14) 3_655 ?
Ba1 O1 3.0316(14) 1_655 ?
Ba1 O1 3.0316(14) 4_657 ?
Ba1 O1 3.0316(14) 6_657 ?
Ba1 F1 2.8341(4) 4_757 ?
Ba1 F1 2.8341(4) 4_767 ?
Ba1 F1 2.8341(4) 1_655 ?
Ba1 F1 2.8341(4) 1_545 ?
Ba1 F1 2.8341(4) 4_657 ?
Ba1 F1 2.8341(4) . ?
Zn1 O1 2.1135(13) 4_556 ?
Zn1 O1 2.1135(13) 2 ?
Zn1 O1 2.1135(13) 5_556 ?
Zn1 O1 2.1135(13) 6_556 ?
Zn1 O1 2.1135(13) 3 ?
Zn1 O1 2.1135(13) . ?
Zn2 O1 1.9338(14) 2_655 ?
Zn2 O1 1.9338(14) 3_665 ?
Zn2 O1 1.9338(14) . ?
Zn2 F1 1.970(2) . ?
B1 O1 1.3745(13) 3_565 ?
B1 O1 1.3745(13) 2_665 ?
B1 O1 1.3745(13) . ?
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
O1 B1 O1 Ba1 115.2(3) 2_665 . . 1_455 ?
O1 B1 O1 Ba1 -68.0(3) 3_565 . . 1_455 ?
O1 B1 O1 Zn1 47.6(4) 3_565 . . . ?
O1 B1 O1 Zn1 -129.2(2) 2_665 . . . ?
O1 B1 O1 Zn2 -170.3(2) 3_565 . . . ?
O1 B1 O1 Zn2 12.9(4) 2_665 . . . ?
