#------------------------------------------------------------------------------
#$Date: 2016-08-04 06:10:34 +0300 (Thu, 04 Aug 2016) $
#$Revision: 184807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/26/4002674.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_4002674
loop_
_publ_author_name
'Yu, Na'
'Wang, Shichao'
'Ye, Ning'
'Liang, Fei'
'Lin, Zheshuai'
'Luo, Min'
'Poeppelmeier, Kenneth R.'
_publ_section_title
;
 A Deep-Ultraviolet Nonlinear Optical Crystal: Strontium Beryllium Borate
 Fluoride with Planar Be(O/F)3Groups
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4563
_journal_paper_doi               10.1021/acs.chemmater.6b01111
_journal_volume                  28
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'Be2  B5  O12  F1  Sr3'
_chemical_formula_sum            'B5 Be2 F O12 Sr3'
_chemical_formula_weight         545.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.3179(11)
_cell_length_b                   10.3179(11)
_cell_length_c                   8.3958(13)
_cell_measurement_reflns_used    367
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3833
_cell_measurement_theta_min      3.3294
_cell_measurement_wavelength     0.71073
_cell_volume                     774.06(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0617
_diffrn_orient_matrix_UB_12      -0.0760
_diffrn_orient_matrix_UB_13      0.0542
_diffrn_orient_matrix_UB_21      -0.0817
_diffrn_orient_matrix_UB_22      -0.0545
_diffrn_orient_matrix_UB_23      -0.0538
_diffrn_orient_matrix_UB_31      0.0773
_diffrn_orient_matrix_UB_32      -0.0850
_diffrn_orient_matrix_UB_33      -0.0313
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2060
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    15.535
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5035
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 226 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.009(9)
_refine_ls_extinction_coef       0.0019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     48
_refine_ls_number_reflns         466
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0184P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.037
_refine_ls_wR_factor_ref         0.037
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                464
_reflns_number_total             466
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm6b01111_si_002.cif
_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 
;
_cod_original_cell_volume        774.1(2)
_cod_original_formula_sum        'Be2  B5  O12  F1  Sr3'
_cod_database_code               4002674
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sr1 Sr 0.13830(3) 0.27660(6) 0.33831(6) 0.01518(19) Uani 1 2 d S T P
Be1 Be 0 0 0.526(3) 0.041(5) Uani 1 6 d S T P
Be2 Be 0.5820(4) 0.1639(7) 0.3103(8) 0.0122(14) Uani 0.44(7) 2 d S T P
B2 B 0.5820(4) 0.1639(7) 0.3103(8) 0.0122(14) Uani 0.56(7) 2 d S T P
B1 B 0.3592(7) 0.1796(4) 0.2022(7) 0.0119(14) Uani 1 2 d S T P
F1 F -0.0829(2) -0.1658(5) 0.5069(5) 0.0213(13) Uani 0.44(7) 2 d S T P
O1 O -0.0829(2) -0.1658(5) 0.5069(5) 0.0213(13) Uani 0.56(7) 2 d S T P
O2 O 0.2103(5) 0.1052(3) 0.1565(5) 0.0196(9) Uani 1 2 d S T P
O3 O 0.6667 0.3333 0.2887(8) 0.0113(13) Uani 1 6 d S T P
O4 O 0.4264(3) 0.0966(3) 0.2297(4) 0.0152(6) 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
Be Be 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Sr Sr -1.5307 3.2498 '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
O1 Sr1 F1 0.00(17) 13_554 13_554
O1 Sr1 O1 149.82(8) 13_554 3
F1 Sr1 O1 149.82(8) 13_554 3
O1 Sr1 F1 149.82(8) 13_554 3
F1 Sr1 F1 149.82(8) 13_554 3
O1 Sr1 F1 0.00(16) 3 3
O1 Sr1 O1 149.82(8) 13_554 2
F1 Sr1 O1 149.82(8) 13_554 2
O1 Sr1 O1 59.70(19) 3 2
F1 Sr1 O1 59.70(19) 3 2
O1 Sr1 F1 149.82(8) 13_554 2
F1 Sr1 F1 149.82(8) 13_554 2
O1 Sr1 F1 59.70(19) 3 2
F1 Sr1 F1 59.70(19) 3 2
O1 Sr1 F1 0.00(16) 2 2
O1 Sr1 O4 88.79(12) 13_554 11
F1 Sr1 O4 88.79(12) 13_554 11
O1 Sr1 O4 101.11(10) 3 11
F1 Sr1 O4 101.11(10) 3 11
O1 Sr1 O4 73.74(10) 2 11
F1 Sr1 O4 73.74(10) 2 11
O1 Sr1 O4 88.79(12) 13_554 7_455
F1 Sr1 O4 88.79(12) 13_554 7_455
O1 Sr1 O4 73.74(10) 3 7_455
F1 Sr1 O4 73.74(10) 3 7_455
O1 Sr1 O4 101.11(10) 2 7_455
F1 Sr1 O4 101.11(10) 2 7_455
O4 Sr1 O4 56.69(13) 11 7_455
O1 Sr1 O2 98.36(11) 13_554 2
F1 Sr1 O2 98.36(11) 13_554 2
O1 Sr1 O2 68.31(11) 3 2
F1 Sr1 O2 68.31(11) 3 2
O1 Sr1 O2 103.23(11) 2 2
F1 Sr1 O2 103.23(11) 2 2
O4 Sr1 O2 168.48(11) 11 2
O4 Sr1 O2 114.13(11) 7_455 2
O1 Sr1 O2 98.36(11) 13_554 .
F1 Sr1 O2 98.36(11) 13_554 .
O1 Sr1 O2 103.23(11) 3 .
F1 Sr1 O2 103.23(11) 3 .
O1 Sr1 O2 68.31(11) 2 .
F1 Sr1 O2 68.31(11) 2 .
O4 Sr1 O2 114.14(11) 11 .
O4 Sr1 O2 168.48(11) 7_455 .
O2 Sr1 O2 73.9(2) 2 .
O1 Sr1 O4 71.64(6) 13_554 2
F1 Sr1 O4 71.64(6) 13_554 2
O1 Sr1 O4 79.57(11) 3 2
F1 Sr1 O4 79.57(11) 3 2
O1 Sr1 O4 138.51(11) 2 2
F1 Sr1 O4 138.51(11) 2 2
O4 Sr1 O4 125.69(11) 11 2
O4 Sr1 O4 72.31(3) 7_455 2
O2 Sr1 O4 49.69(11) 2 2
O2 Sr1 O4 118.48(11) . 2
O1 Sr1 O4 71.64(6) 13_554 6
F1 Sr1 O4 71.64(6) 13_554 6
O1 Sr1 O4 138.51(10) 3 6
F1 Sr1 O4 138.51(10) 3 6
O1 Sr1 O4 79.57(11) 2 6
F1 Sr1 O4 79.57(11) 2 6
O4 Sr1 O4 72.31(3) 11 6
O4 Sr1 O4 125.69(11) 7_455 6
O2 Sr1 O4 118.48(11) 2 6
O2 Sr1 O4 49.69(11) . 6
O4 Sr1 O4 138.26(12) 2 6
F1 Be1 O1 118.8(4) . 2
F1 Be1 F1 118.8(4) . 2
O1 Be1 F1 0.0(3) 2 2
F1 Be1 O1 118.8(4) . 3
O1 Be1 O1 118.8(4) 2 3
F1 Be1 O1 118.8(4) 2 3
F1 Be1 F1 118.8(4) . 3
O1 Be1 F1 118.8(4) 2 3
F1 Be1 F1 118.8(4) 2 3
O1 Be1 F1 0.0(3) 3 3
F1 Be1 Sr1 61.5(5) . 2
O1 Be1 Sr1 141.2(15) 2 2
F1 Be1 Sr1 141.2(15) 2 2
O1 Be1 Sr1 61.5(5) 3 2
F1 Be1 Sr1 61.5(5) 3 2
F1 Be1 Sr1 61.5(5) . 3
O1 Be1 Sr1 61.5(5) 2 3
F1 Be1 Sr1 61.5(5) 2 3
O1 Be1 Sr1 141.2(15) 3 3
F1 Be1 Sr1 141.2(15) 3 3
Sr1 Be1 Sr1 93.8(6) 2 3
F1 Be1 Sr1 141.2(15) . .
O1 Be1 Sr1 61.5(5) 2 .
F1 Be1 Sr1 61.5(5) 2 .
O1 Be1 Sr1 61.5(5) 3 .
F1 Be1 Sr1 61.5(5) 3 .
Sr1 Be1 Sr1 93.8(6) 2 .
Sr1 Be1 Sr1 93.8(6) 3 .
F1 Be1 Sr1 120.3(4) . 8
O1 Be1 Sr1 25.6(6) 2 8
F1 Be1 Sr1 25.6(6) 2 8
O1 Be1 Sr1 120.3(4) 3 8
F1 Be1 Sr1 120.3(4) 3 8
Sr1 Be1 Sr1 166.8(8) 2 8
Sr1 Be1 Sr1 77.30(2) 3 8
Sr1 Be1 Sr1 77.30(2) . 8
F1 Be1 Sr1 25.6(6) . 7_445
O1 Be1 Sr1 120.3(4) 2 7_445
F1 Be1 Sr1 120.3(4) 2 7_445
O1 Be1 Sr1 120.3(4) 3 7_445
F1 Be1 Sr1 120.3(4) 3 7_445
Sr1 Be1 Sr1 77.30(2) 2 7_445
Sr1 Be1 Sr1 77.30(2) 3 7_445
Sr1 Be1 Sr1 166.8(8) . 7_445
Sr1 Be1 Sr1 109.6(4) 8 7_445
F1 Be1 Sr1 120.3(4) . 9_455
O1 Be1 Sr1 120.3(4) 2 9_455
F1 Be1 Sr1 120.3(4) 2 9_455
O1 Be1 Sr1 25.6(6) 3 9_455
F1 Be1 Sr1 25.6(6) 3 9_455
Sr1 Be1 Sr1 77.30(2) 2 9_455
Sr1 Be1 Sr1 166.8(8) 3 9_455
Sr1 Be1 Sr1 77.30(2) . 9_455
Sr1 Be1 Sr1 109.6(4) 8 9_455
Sr1 Be1 Sr1 109.6(4) 7_445 9_455
O3 Be2 O4 109.5(3) . .
O3 Be2 O4 109.5(3) . 5_655
O4 Be2 O4 108.5(4) . 5_655
O3 Be2 O2 110.5(6) . 9
O4 Be2 O2 109.5(3) . 9
O4 Be2 O2 109.5(3) 5_655 9
O3 Be2 Be2 30.70(8) . 2_655
O4 Be2 Be2 137.9(3) . 2_655
O4 Be2 Be2 86.0(2) 5_655 2_655
O2 Be2 Be2 101.8(3) 9 2_655
O3 Be2 Be2 30.70(8) . 3_665
O4 Be2 Be2 86.0(2) . 3_665
O4 Be2 Be2 137.9(3) 5_655 3_665
O2 Be2 Be2 101.8(3) 9 3_665
Be2 Be2 Be2 60 2_655 3_665
O3 Be2 Sr1 120.7(4) . 13_544
O4 Be2 Sr1 54.3(2) . 13_544
O4 Be2 Sr1 54.3(2) 5_655 13_544
O2 Be2 Sr1 128.8(4) 9 13_544
Be2 Be2 Sr1 121.87(9) 2_655 13_544
Be2 Be2 Sr1 121.87(9) 3_665 13_544
O3 Be2 Sr1 91.3(3) . 9
O4 Be2 Sr1 148.4(3) . 9
O4 Be2 Sr1 85.32(19) 5_655 9
O2 Be2 Sr1 39.26(13) 9 9
Be2 Be2 Sr1 69.38(9) 2_655 9
Be2 Be2 Sr1 102.87(9) 3_665 9
Sr1 Be2 Sr1 133.74(13) 13_544 9
O3 Be2 Sr1 91.3(3) . 8
O4 Be2 Sr1 85.32(19) . 8
O4 Be2 Sr1 148.4(3) 5_655 8
O2 Be2 Sr1 39.26(13) 9 8
Be2 Be2 Sr1 102.87(9) 2_655 8
Be2 Be2 Sr1 69.38(9) 3_665 8
Sr1 Be2 Sr1 133.74(13) 13_544 8
Sr1 Be2 Sr1 70.18(13) 9 8
O4 B1 O4 123.7(6) 6 .
O4 B1 O2 118.0(3) 6 .
O4 B1 O2 118.0(3) . .
O4 B1 Sr1 145.0(3) 6 3
O4 B1 Sr1 67.2(2) . 3
O2 B1 Sr1 59.66(19) . 3
O4 B1 Sr1 67.2(2) 6 .
O4 B1 Sr1 145.0(3) . .
O2 B1 Sr1 59.66(19) . .
Sr1 B1 Sr1 86.36(15) 3 .
Be1 F1 Sr1 139.1(10) . 7_445
Be1 F1 Sr1 88.0(6) . 2
Sr1 F1 Sr1 112.97(10) 7_445 2
Be1 F1 Sr1 88.0(6) . 3
Sr1 F1 Sr1 112.98(10) 7_445 3
Sr1 F1 Sr1 112.27(16) 2 3
B1 O2 B2 119.7(5) . 14_544
B1 O2 Be2 119.7(5) . 14_544
B2 O2 Be2 0.0(5) 14_544 14_544
B1 O2 Sr1 94.1(2) . 3
B2 O2 Sr1 119.48(16) 14_544 3
Be2 O2 Sr1 119.48(16) 14_544 3
B1 O2 Sr1 94.1(2) . .
B2 O2 Sr1 119.48(16) 14_544 .
Be2 O2 Sr1 119.48(16) 14_544 .
Sr1 O2 Sr1 104.52(16) 3 .
B2 O3 Be2 0.000(6) 2_655 2_655
B2 O3 Be2 118.61(16) 2_655 .
Be2 O3 Be2 118.61(16) 2_655 .
B2 O3 B2 118.61(16) 2_655 3_665
Be2 O3 B2 118.61(16) 2_655 3_665
Be2 O3 B2 118.61(16) . 3_665
B2 O3 Be2 118.61(16) 2_655 3_665
Be2 O3 Be2 118.61(16) 2_655 3_665
Be2 O3 Be2 118.61(16) . 3_665
B2 O3 Be2 0.0(6) 3_665 3_665
B1 O4 Be2 122.0(4) . .
B1 O4 Sr1 123.5(3) . 13_544
Be2 O4 Sr1 97.3(2) . 13_544
B1 O4 Sr1 87.0(3) . 3
Be2 O4 Sr1 129.7(3) . 3
Sr1 O4 Sr1 97.96(9) 13_544 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O1 2.435(4) 13_554
Sr1 F1 2.435(4) 13_554
Sr1 O1 2.578(2) 3
Sr1 F1 2.578(2) 3
Sr1 O1 2.578(2) 2
Sr1 F1 2.578(2) 2
Sr1 O4 2.649(3) 11
Sr1 O4 2.649(3) 7_455
Sr1 O2 2.707(3) 2
Sr1 O2 2.707(3) .
Sr1 O4 2.888(3) 2
Sr1 O4 2.888(3) 6
Be1 F1 1.490(5) .
Be1 O1 1.490(5) 2
Be1 F1 1.490(5) 2
Be1 O1 1.490(5) 3
Be1 F1 1.490(5) 3
Be1 Sr1 2.932(14) 2
Be1 Sr1 2.932(14) 3
Be1 Sr1 3.693(9) 8
Be1 Sr1 3.693(9) 7_445
Be1 Sr1 3.693(9) 9_455
Be2 O3 1.525(6) .
Be2 O4 1.550(5) .
Be2 O4 1.550(5) 5_655
Be2 O2 1.551(8) 9
Be2 Be2 2.622(11) 2_655
Be2 Be2 2.622(11) 3_665
Be2 Sr1 3.234(7) 13_544
Be2 Sr1 3.723(6) 9
Be2 Sr1 3.723(6) 8
B1 O4 1.364(4) 6
B1 O4 1.364(4) .
B1 O2 1.385(8) .
B1 Sr1 3.128(4) 3
F1 Sr1 2.435(4) 7_445
F1 Sr1 2.578(2) 2
F1 Sr1 2.578(2) 3
O2 B2 1.551(8) 14_544
O2 Be2 1.551(8) 14_544
O2 Sr1 2.707(3) 3
O3 B2 1.525(7) 2_655
O3 Be2 1.525(7) 2_655
O3 B2 1.525(6) 3_665
O3 Be2 1.525(6) 3_665
O4 Sr1 2.649(3) 13_544
O4 Sr1 2.888(3) 3
