# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
#TrackingRef '- hydrothermal KBBF.cif'

_publ_section_abstract           
;
(KBBF grown by hydrothermal method)
;
#Added by publCIF

_audit_update_record             
;
2012-02-15 # Formatted by publCIF
;
#=======================================================================

_audit_creation_method           'Jana2006 Version : 22/03/2011'

# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_date_printers_first     ?
_journal_date_printers_final     ?
_journal_date_proofs_out         ?
_journal_date_proofs_in          ?
_journal_coeditor_name           ?
_journal_coeditor_code           ?
_journal_coeditor_notes          ?
_journal_techeditor_code         ?
_journal_paper_category          ?
_journal_techeditor_notes        ?
_journal_coden_ASTM              ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name        'Yu, Dehong'
_publ_contact_author_address     ?
_publ_contact_author_email       dyu@ansto.gov.au
_publ_contact_author_fax         ?
_publ_contact_author_phone       ?
_publ_requested_category         ?

_publ_contact_letter             ?

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;
Title (Hydrothermal-KBBF)
;

_publ_section_title_footnote     .

#=======================================================================

# 4. TEXT

_publ_section_synopsis           .

_publ_section_comment            
;
(no)
;

_publ_section_introduction       ?
_publ_section_experimental       ?
_publ_section_exptl_prep         
;
(The hydro-KBBF was grown from KF+H~3~BO~3~ [8] solutions with seeds. The
growth temperature was about 410-430 ^o^C, and the fill rate was about 75%
with a pressure reaching 120 Mpa.)
;

_publ_section_exptl_refinement   
;
(type here to add refinement details)
;

_publ_section_exptl_solution     ?
_publ_section_discussion         ?
_publ_section_acknowledgements   
;
(type here to add acknowledgements)
;

_publ_section_references         
;
Petricek, V., Dusek, M. & Palatinus, L. (2006). Jana2006. Structure
Determination Software Programs. Institute of Physics, Praha, Czech Republic.

Palatinus, L. & Chapuis, G. (2007). <i>J. Appl. Cryst.</i> <b>40</b>, 786--790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). <i>DIAMOND</i>. Version. 2.1c. #Crystal Impact GbR,
Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). <i>DIAMOND</i> Version 3. #Crystal Impact
GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if <i>SIR97</i> was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#<i>SIR97</i>. A Package for Crystal Structure Solution by Direct Methods #and
Refinement, Bari, Rome, Italy.

# use this reference if <i>SIR2002</i> was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R. #<i>SIR2002</i>: the program, J. Appl. Cryst,
(2003). <i>36</i>, 1103.

# enable this reference if bond valences were calculated #Brown, I. D. (1996).
<i>J. Appl. Cryst.</i> <b>29</b>, 479--480.

# enable this reference if <i>X-SHAPE</i> wase used for crystal shape
refinement #Stoe & Cie (1998). <i>X-SHAPE</i>. Stoe & Cie, Darmstadt, Germany.

# enable this reference if Flack coefficient was refined #Flack, H. D. (1983).
<i>Acta Cryst.</i> A<b>39</b>, 876--881.
;
_publ_section_figure_captions    
;

;

_publ_section_table_legends      ?
_publ_author_name                'Dehong Yu'

#=======================================================================
data_I
_database_code_depnum_ccdc_archive 'CCDC 884285'
#TrackingRef '- hydrothermal KBBF.cif'

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'B1 Be2 F2 K1 O3'
_chemical_formula_weight         153.9
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_space_group_name_Hall  '-R 3;-2"c'
_symmetry_Int_Tables_number      167
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z+1/2
5 x-y,-y,-z+1/2
6 -x,-x+y,-z+1/2
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z+1/2
11 -x+y,y,z+1/2
12 x,x-y,z+1/2
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 y+2/3,x+1/3,-z+5/6
17 x-y+2/3,-y+1/3,-z+5/6
18 -x+2/3,-x+y+1/3,-z+5/6
19 -x+2/3,-y+1/3,-z+1/3
20 y+2/3,-x+y+1/3,-z+1/3
21 x-y+2/3,x+1/3,-z+1/3
22 -y+2/3,-x+1/3,z+5/6
23 -x+y+2/3,y+1/3,z+5/6
24 x+2/3,x-y+1/3,z+5/6
25 x+1/3,y+2/3,z+2/3
26 -y+1/3,x-y+2/3,z+2/3
27 -x+y+1/3,-x+2/3,z+2/3
28 y+1/3,x+2/3,-z+1/6
29 x-y+1/3,-y+2/3,-z+1/6
30 -x+1/3,-x+y+2/3,-z+1/6
31 -x+1/3,-y+2/3,-z+2/3
32 y+1/3,-x+y+2/3,-z+2/3
33 x-y+1/3,x+2/3,-z+2/3
34 -y+1/3,-x+2/3,z+1/6
35 -x+y+1/3,y+2/3,z+1/6
36 x+1/3,x-y+2/3,z+1/6
_cell_length_a                   4.4201(4)
_cell_length_b                   4.4201(2)
_cell_length_c                   37.487(3)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(6)
_cell_angle_gamma                120.000(7)
_cell_volume                     634.27(9)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z            6

_cell_measurement_reflns_used    2378
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      28.98
_cell_measurement_temperature    291.4
_cell_special_details            ?

_exptl_crystal_density_diffrn    2.4171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             444

_exptl_absorpt_coefficient_mu    0.299
_exptl_crystal_description       ?
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.136
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  1

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      291.4
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            3773
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_full        28.94
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          ?

_reflns_number_total             188
_reflns_number_gt                169
_reflns_threshold_expression     I>3\s(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_gt          0.0411
_refine_ls_R_factor_all          0.0366
_refine_ls_wR_factor_ref         0.0417
_refine_ls_goodness_of_fit_ref   2.39
_refine_ls_goodness_of_fit_gt    2.50
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         188
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0277
_refine_ls_shift/su_mean         0.0080
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K 0.2009 0.2494 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Be 0.0005 0.0002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0 0 0 Uani 0.0249(4) 6 1 d . . .
F1 F 0.333333 0.666667 0.02745(5) Uani 0.0234(6) 12 1 d . . .
O1 O 0.666667 0.0238(3) 0.083333 Uani 0.0165(6) 18 1 d . . .
B1 B 0.666667 0.333333 0.083333 Uani 0.0125(12) 6 1 d . . .
Be1 Be 0.333333 0.666667 0.06770(12) Uani 0.0134(10) 12 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 K 0.0199(4) 0.0199(4) 0.0350(7) 0.0100(2) 0 0
F1 F 0.0233(7) 0.0233(7) 0.0237(11) 0.0116(3) 0 0
O1 O 0.0073(8) 0.0060(6) 0.0367(11) 0.0036(4) -0.0016(7) -0.0008(3)
B1 B 0.0083(13) 0.0083(13) 0.021(2) 0.0041(7) 0 0
Be1 Be 0.0060(11) 0.0060(11) 0.028(2) 0.0030(5) 0 0

#=======================================================================

# 10. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

#=======================================================================

# 11. STRUCTURE-FACTOR LIST

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
-1 2 0 17828.35 19519.74 55.44 o
0 3 0 23567.77 24109.93 101.01 o
-2 4 0 4713.90 4691.37 52.74 o
-1 5 0 2120.10 2139.19 41.20 o
-2 3 1 187.97 200.68 5.33 o
-1 4 1 50.08 45.22 4.36 o
-3 5 1 70.32 75.62 6.62 o
0 1 2 3033.44 3296.34 18.36 o
-2 2 2 3766.33 4172.30 28.55 o
-1 3 2 1807.83 1883.48 17.52 o
-3 4 2 380.73 391.63 11.86 o
0 4 2 121.58 97.89 11.41 o
-5 5 2 633.12 610.65 45.42 o
-2 5 2 878.37 872.45 23.19 o
-1 2 3 5774.93 6759.35 24.01 o
-2 4 3 1100.66 1039.08 17.74 o
-4 5 3 463.64 540.09 19.05 o
-1 5 3 462.90 556.52 21.16 o
-1 1 4 206.49 142.10 3.81 o
0 2 4 57.79 86.24 4.13 o
-2 3 4 7.88 11.92 1.66 o
-4 4 4 472.69 535.13 23.45 o
-1 4 4 271.05 294.80 11.28 o
-3 5 4 0.68 7.65 3.63 <
0 5 4 0.78 19.04 14.11 <
-1 3 5 171.77 187.51 5.52 o
-3 4 5 45.26 47.88 4.40 o
-2 5 5 67.15 76.09 7.28 o
0 0 6 1311.86 1255.00 20.61 o
-1 2 6 12804.66 13875.03 36.05 o
-3 3 6 78.97 87.93 6.04 o
0 3 6 78.57 77.08 5.43 o
-2 4 6 2261.85 2399.22 26.45 o
-4 5 6 746.43 729.84 21.37 o
-1 5 6 745.36 781.73 25.59 o
-2 3 7 170.55 169.17 6.10 o
-1 4 7 48.24 43.07 4.54 o
-3 5 7 65.87 54.16 6.23 o
0 1 8 32686.93 33690.64 72.07 o
-2 2 8 11661.64 12186.94 54.55 o
-1 3 8 7820.03 8051.39 39.96 o
-3 4 8 5042.10 5127.87 44.38 o
0 4 8 4509.24 4521.25 77.25 o
-5 5 8 895.09 881.84 60.01 o
-2 5 8 1611.76 1568.71 31.71 o
-1 2 9 4529.61 4828.73 22.03 o
-2 4 9 955.12 840.44 16.09 o
-4 5 9 418.02 407.24 17.39 o
-1 5 9 416.02 414.91 21.03 o
-1 1 10 317.08 247.30 6.14 o
0 2 10 1298.41 1377.02 18.30 o
-2 3 10 738.73 751.99 12.44 o
-4 4 10 63.41 55.38 7.42 o
-1 4 10 194.41 188.51 9.50 o
-3 5 10 723.40 715.69 22.27 o
0 5 10 590.42 440.65 90.39 o
-1 3 11 131.29 131.15 5.28 o
-3 4 11 35.74 26.05 3.60 o
-2 5 11 57.48 50.13 6.27 o
0 0 12 31735.45 30120.05 105.14 o
-1 2 12 307.13 296.57 5.88 o
-3 3 12 6398.58 6645.92 63.23 o
0 3 12 6392.13 6443.20 58.55 o
-2 4 12 340.12 331.74 11.31 o
-4 5 12 255.90 264.14 14.17 o
-1 5 12 257.06 290.89 17.96 o
-2 3 13 130.45 117.66 4.90 o
-1 4 13 40.77 36.60 4.46 o
-3 5 13 55.44 44.66 5.59 o
0 1 14 9478.14 8958.10 38.77 o
-2 2 14 6833.60 6665.22 43.47 o
-1 3 14 3289.77 3160.97 29.23 o
-3 4 14 719.55 696.68 16.25 o
0 4 14 265.67 215.96 18.54 o
-2 5 14 877.88 867.07 25.19 o
-1 2 15 2901.95 2830.28 19.21 o
-2 4 15 729.08 637.21 16.85 o
-4 5 15 340.83 335.14 18.17 o
-1 5 15 338.12 297.76 22.41 o
-1 1 16 5690.98 5589.00 31.66 o
0 2 16 1704.05 1676.88 27.11 o
-2 3 16 1391.27 1406.12 17.43 o
-4 4 16 1284.29 1356.24 36.81 o
-1 4 16 1248.54 1234.88 25.26 o
-3 5 16 213.01 206.03 12.25 o
-1 3 17 86.40 78.96 5.13 o
-3 4 17 25.01 23.01 3.40 o
-2 5 17 44.48 34.16 6.00 o
0 0 18 7122.28 7838.92 71.49 o
-1 2 18 608.08 600.94 10.01 o
-3 3 18 952.23 913.82 24.09 o
0 3 18 949.13 885.56 27.54 o
-2 4 18 346.83 380.22 13.22 o
-4 5 18 210.04 213.50 16.28 o
-1 5 18 208.66 196.29 20.64 o
-2 3 19 87.05 69.81 4.50 o
-1 4 19 30.75 23.15 4.25 o
-3 5 19 42.33 25.66 5.28 o
0 1 20 9592.45 9055.03 51.09 o
-2 2 20 4684.93 4498.40 41.93 o
-1 3 20 3800.12 3722.19 38.14 o
-3 4 20 3027.27 3039.88 38.78 o
0 4 20 2875.37 3022.16 68.49 o
-2 5 20 1152.27 1153.87 32.74 o
-1 2 21 1611.74 1518.64 17.25 o
-2 4 21 499.64 423.93 15.43 o
-4 5 21 253.37 223.84 22.55 o
-1 5 21 250.56 263.54 31.06 o
-1 1 22 7252.60 7010.42 46.74 o
0 2 22 5925.39 5810.98 60.23 o
-2 3 22 3443.27 3380.45 34.31 o
-4 4 22 626.42 583.03 27.42 o
-1 4 22 1168.41 1142.84 28.57 o
-3 5 22 1307.75 1318.23 44.09 o
-1 3 23 50.91 47.17 4.62 o
-3 4 23 15.85 15.85 4.01 o
-2 5 23 31.43 11.24 7.35 <
0 0 24 5274.27 5764.40 86.44 o
-1 2 24 2.36 8.87 1.77 o
-3 3 24 1784.42 1927.69 43.90 o
0 3 24 1779.96 1883.95 43.58 o
-2 4 24 7.19 4.86 3.65 <
-4 5 24 8.46 15.54 13.22 <
-1 5 24 8.77 -30.89 18.97 <
-2 3 25 52.68 42.63 4.28 o
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