#------------------------------------------------------------------------------
#$Date: 2016-04-04 17:14:10 +0300 (Mon, 04 Apr 2016) $
#$Revision: 181477 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/06/2300613.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_2300613
loop_
_publ_author_name
'Xia, Mingjun'
'Xu, Bo'
'Liu, Lijuan'
'Wang, Xiaoyang'
'Li, Rukang'
'Chen, Chuangtian'
_publ_section_title
;
 Thermo-physical properties of nonlinear optical crystal K₃B₆O₁₀Br
;
_journal_coeditor_code           EI5001SUP1
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              539
_journal_page_last               543
_journal_paper_doi               10.1107/S1600576716001126
_journal_volume                  49
_journal_year                    2016
_chemical_formula_sum            'B6 Br K3 O10'
_chemical_formula_weight         422.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.1252(14)
_cell_length_b                   10.1252(14)
_cell_length_c                   8.8687(18)
_cell_measurement_reflns_used    1535
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      3.27
_cell_volume                     787.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1495
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    5.149
_exptl_crystal_density_diffrn    2.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.030(12)
_refine_ls_extinction_coef       0.399(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         340
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0091P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                338
_reflns_number_total             340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ei5001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 2300613.cif.
;
_cod_original_sg_symbol_H-M      R3m
_cod_database_code               2300613
_cod_database_fobs_code          2300613
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Br1 Br 0.0000 0.0000 0.99502(7) 0.0214(4) Uani 1 6 d S
K1 K 0.18026(6) 0.36051(12) 0.88304(12) 0.0157(3) Uani 1 2 d S
O1 O 0.0000 0.0000 0.5512(7) 0.0057(11) Uani 1 6 d S
O2 O 0.44484(16) 0.55516(16) 1.0558(4) 0.0108(7) Uani 1 2 d S
O3 O 0.2327(2) 0.2336(2) 0.6246(3) 0.0115(6) Uani 1 1 d .
B1 B 0.0871(2) 0.1741(5) 0.5452(6) 0.0072(10) Uani 1 2 d S
B2 B 0.2997(5) 0.1499(2) 0.6611(6) 0.0073(11) Uani 1 2 d S
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
K1 Br1 K1 111.42(2) 2 .
K1 Br1 K1 111.42(2) 2 3
K1 Br1 K1 111.42(2) . 3
K1 Br1 K1 161.26(4) 2 8
K1 Br1 K1 77.987(9) . 8
K1 Br1 K1 77.988(9) 3 8
K1 Br1 K1 77.987(9) 2 7_445
K1 Br1 K1 161.26(4) . 7_445
K1 Br1 K1 77.988(9) 3 7_445
K1 Br1 K1 88.70(3) 8 7_445
K1 Br1 K1 77.987(9) 2 9_455
K1 Br1 K1 77.987(9) . 9_455
K1 Br1 K1 161.26(4) 3 9_455
K1 Br1 K1 88.70(3) 8 9_455
K1 Br1 K1 88.70(3) 7_445 9_455
O3 K1 O3 150.64(11) 8 12_455
O3 K1 O3 124.33(9) 8 5
O3 K1 O3 75.79(3) 12_455 5
O3 K1 O3 75.79(3) 8 .
O3 K1 O3 124.33(9) 12_455 .
O3 K1 O3 49.46(9) 5 .
O3 K1 O2 49.49(7) 8 .
O3 K1 O2 119.97(8) 12_455 .
O3 K1 O2 157.68(8) 5 .
O3 K1 O2 115.35(7) . .
O3 K1 O2 119.97(8) 8 3_565
O3 K1 O2 49.49(7) 12_455 3_565
O3 K1 O2 115.35(7) 5 3_565
O3 K1 O2 157.68(8) . 3_565
O2 K1 O2 72.88(12) . 3_565
O3 K1 B2 25.67(8) 8 8
O3 K1 B2 144.32(10) 12_455 8
O3 K1 B2 139.71(10) 5 8
O3 K1 B2 91.25(11) . 8
O2 K1 B2 25.90(11) . 8
O2 K1 B2 98.78(10) 3_565 8
O3 K1 B2 144.32(10) 8 7_455
O3 K1 B2 25.67(8) 12_455 7_455
O3 K1 B2 91.24(11) 5 7_455
O3 K1 B2 139.71(10) . 7_455
O2 K1 B2 98.78(10) . 7_455
O2 K1 B2 25.90(11) 3_565 7_455
B2 K1 B2 124.67(17) 8 7_455
O3 K1 Br1 81.07(5) 8 .
O3 K1 Br1 81.07(5) 12_455 .
O3 K1 Br1 82.32(5) 5 .
O3 K1 Br1 82.32(5) . .
O2 K1 Br1 114.20(6) . .
O2 K1 Br1 114.20(6) 3_565 .
B2 K1 Br1 103.42(6) 8 .
B2 K1 Br1 103.42(6) 7_455 .
O3 K1 Br1 102.20(5) 8 13_554
O3 K1 Br1 102.20(5) 12_455 13_554
O3 K1 Br1 80.67(5) 5 13_554
O3 K1 Br1 80.67(5) . 13_554
O2 K1 Br1 80.45(6) . 13_554
O2 K1 Br1 80.45(6) 3_565 13_554
B2 K1 Br1 84.80(8) 8 13_554
B2 K1 Br1 84.80(8) 7_455 13_554
Br1 K1 Br1 161.26(4) . 13_554
O3 K1 B1 99.58(6) 8 .
O3 K1 B1 99.58(6) 12_455 .
O3 K1 B1 24.87(4) 5 .
O3 K1 B1 24.87(4) . .
O2 K1 B1 139.33(7) . .
O2 K1 B1 139.33(7) 3_565 .
B2 K1 B1 116.07(9) 8 .
B2 K1 B1 116.07(9) 7_455 .
Br1 K1 B1 78.83(8) . .
Br1 K1 B1 82.44(8) 13_554 .
O3 K1 B2 135.24(8) 8 2
O3 K1 B2 57.51(10) 12_455 2
O3 K1 B2 21.14(9) 5 2
O3 K1 B2 66.84(8) . 2
O2 K1 B2 174.66(9) . 2
O2 K1 B2 103.29(10) 3_565 2
B2 K1 B2 157.66(16) 8 2
B2 K1 B2 77.47(3) 7_455 2
Br1 K1 B2 70.61(7) . 2
Br1 K1 B2 95.35(6) 13_554 2
B1 K1 B2 42.28(8) . 2
B1 O1 B1 119.88(4) . 2
B1 O1 B1 119.88(4) . 3
B1 O1 B1 119.88(4) 2 3
B2 O2 B1 130.6(4) 8 15
B2 O2 K1 89.11(18) 8 .
B1 O2 K1 116.73(11) 15 .
B2 O2 K1 89.11(18) 8 2_665
B1 O2 K1 116.73(11) 15 2_665
K1 O2 K1 109.25(12) . 2_665
B2 O3 B1 124.8(3) . .
B2 O3 K1 91.8(2) . 15_554
B1 O3 K1 128.1(2) . 15_554
B2 O3 K1 111.0(3) . .
B1 O3 K1 101.46(19) . .
K1 O3 K1 96.52(6) 15_554 .
O2 B1 O3 110.7(2) 8_554 .
O2 B1 O3 110.7(2) 8_554 5
O3 B1 O3 106.5(3) . 5
O2 B1 O1 109.2(4) 8_554 .
O3 B1 O1 109.8(3) . .
O3 B1 O1 109.8(3) 5 .
O2 B1 K1 134.2(3) 8_554 .
O3 B1 K1 53.67(18) . .
O3 B1 K1 53.67(18) 5 .
O1 B1 K1 116.6(4) . .
O3 B2 O3 121.0(4) 6 .
O3 B2 O2 119.3(2) 6 15_554
O3 B2 O2 119.3(2) . 15_554
O3 B2 K1 145.6(3) 6 15_554
O3 B2 K1 62.55(16) . 15_554
O2 B2 K1 64.99(15) 15_554 15_554
O3 B2 K1 62.55(16) 6 13_544
O3 B2 K1 145.6(3) . 13_544
O2 B2 K1 64.99(15) 15_554 13_544
K1 B2 K1 95.29(13) 15_554 13_544
O3 B2 K1 47.9(2) 6 3
O3 B2 K1 132.8(3) . 3
O2 B2 K1 93.0(2) 15_554 3
K1 B2 K1 157.65(16) 15_554 3
K1 B2 K1 77.23(3) 13_544 3
O3 B2 K1 132.8(3) 6 .
O3 B2 K1 47.9(2) . .
O2 B2 K1 93.0(2) 15_554 .
K1 B2 K1 77.23(3) 15_554 .
K1 B2 K1 157.66(16) 13_544 .
K1 B2 K1 101.67(13) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 K1 3.3135(12) 2
Br1 K1 3.3135(12) .
Br1 K1 3.3135(12) 3
Br1 K1 3.3258(13) 8
Br1 K1 3.3258(13) 7_445
Br1 K1 3.3258(13) 9_455
K1 O3 2.793(2) 8
K1 O3 2.793(2) 12_455
K1 O3 2.806(3) 5
K1 O3 2.806(3) .
K1 O2 2.851(2) .
K1 O2 2.851(2) 3_565
K1 B2 3.146(3) 8
K1 B2 3.146(3) 7_455
K1 Br1 3.3258(13) 13_554
K1 B1 3.413(5) .
K1 B2 3.531(3) 2
O1 B1 1.528(4) .
O1 B1 1.528(4) 2
O1 B1 1.528(4) 3
O2 B2 1.374(6) 8
O2 B1 1.449(6) 15
O2 K1 2.851(2) 2_665
O3 B2 1.364(3) .
O3 B1 1.465(3) .
O3 K1 2.793(2) 15_554
B1 O2 1.449(6) 8_554
B1 O3 1.465(3) 5
B2 O3 1.364(3) 6
B2 O2 1.374(6) 15_554
B2 K1 3.146(3) 15_554
B2 K1 3.146(3) 13_544
B2 K1 3.531(3) 3
