#------------------------------------------------------------------------------
#$Date: 2019-07-19 11:02:07 +0300 (Fri, 19 Jul 2019) $
#$Revision: 217174 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/32/7233222.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_7233222
loop_
_publ_author_name
'Xue Yan'
'Siyang Luo'
'Zheshuai Lin'
'Yinchao Yue'
'Xiaoyang Wang'
'Lijuan Liuab'
'Chuangtian Chenab'
_publ_section_title
;
 LaBeB3O7: a new phase-matchable nonlinear optical crystal exclusively
 containing the tetrahedral XO4 (X = B and Be) anionic groups
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3616
_journal_page_last               3622
_journal_paper_doi               10.1039/C3TC30294F
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'B3 Be La O7'
_chemical_formula_weight         292.35
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.669(2)
_cell_length_b                   4.4434(9)
_cell_length_c                   4.2996(9)
_cell_measurement_reflns_used    1040
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      33.6638
_cell_measurement_theta_min      3.8196
_cell_volume                     203.83(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2120
_diffrn_reflns_theta_full        33.70
_diffrn_reflns_theta_max         33.70
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    10.451
_exptl_absorpt_correction_T_max  0.352
_exptl_absorpt_correction_T_min  0.117
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.178
_refine_diff_density_min         -2.679
_refine_diff_density_rms         0.302
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_coef       0.430(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         778
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0289
_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)+(0.0280P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                771
_reflns_number_total             778
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            J-Mat-Chem-C-2013-1-3616.cif
_cod_data_source_block           0912
_cod_original_cell_volume        203.84(7)
_cod_original_sg_symbol_H-M      'P m n 2 1'
_cod_database_code               7233222
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.5000 0.21470(7) 0.2516 0.00468(16) Uani 1 2 d S . .
O2 O 0.3687(3) 0.3629(9) -0.2866(11) 0.0042(9) Uani 1 1 d . . .
Be1 Be 0.2502(4) 0.1829(10) -0.228(3) 0.0026(11) Uani 0.50 1 d PU . .
B2 B 0.2502(4) 0.1829(10) -0.228(3) 0.0026(11) Uani 0.50 1 d PU . .
B1 B 0.3793(5) 0.6822(10) -0.2152(18) 0.0038(10) Uani 1 1 d U . .
O1 O 0.2744(4) 0.8571(9) -0.3671(9) 0.0064(6) Uani 1 1 d . . .
O3 O 0.3713(5) 0.7208(8) 0.1235(12) 0.0056(8) Uani 1 1 d . . .
O4 O 0.5000 0.8050(10) -0.3254(14) 0.0042(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
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
O2 La1 O2 67.61(17) 4_656 1_556
O2 La1 O4 68.14(13) 4_656 1_546
O2 La1 O4 68.14(13) 1_556 1_546
O2 La1 O3 132.04(14) 4_656 1_545
O2 La1 O3 95.31(14) 1_556 1_545
O4 La1 O3 63.92(14) 1_546 1_545
O2 La1 O3 95.31(14) 4_656 4_645
O2 La1 O3 132.04(14) 1_556 4_645
O4 La1 O3 63.92(14) 1_546 4_645
O3 La1 O3 62.5(2) 1_545 4_645
O2 La1 O3 70.07(14) 4_656 4_655
O2 La1 O3 103.10(14) 1_556 4_655
O4 La1 O3 137.37(14) 1_546 4_655
O3 La1 O3 156.2(2) 1_545 4_655
O3 La1 O3 112.7(2) 4_645 4_655
O2 La1 O3 103.10(14) 4_656 .
O2 La1 O3 70.07(14) 1_556 .
O4 La1 O3 137.37(14) 1_546 .
O3 La1 O3 112.7(2) 1_545 .
O3 La1 O3 156.2(2) 4_645 .
O3 La1 O3 61.3(2) 4_655 .
O2 La1 O2 150.88(16) 4_656 .
O2 La1 O2 108.29(12) 1_556 .
O4 La1 O2 139.01(11) 1_546 .
O3 La1 O2 76.24(13) 1_545 .
O3 La1 O2 106.50(14) 4_645 .
O3 La1 O2 83.62(13) 4_655 .
O3 La1 O2 51.37(13) . .
O2 La1 O2 108.29(12) 4_656 4_655
O2 La1 O2 150.88(16) 1_556 4_655
O4 La1 O2 139.01(11) 1_546 4_655
O3 La1 O2 106.50(14) 1_545 4_655
O3 La1 O2 76.24(13) 4_645 4_655
O3 La1 O2 51.37(13) 4_655 4_655
O3 La1 O2 83.62(13) . 4_655
O2 La1 O2 60.41(16) . 4_655
O2 La1 O1 135.03(11) 4_656 2_565
O2 La1 O1 67.51(11) 1_556 2_565
O4 La1 O1 92.59(8) 1_546 2_565
O3 La1 O1 50.80(13) 1_545 2_565
O3 La1 O1 112.59(14) 4_645 2_565
O3 La1 O1 123.63(13) 4_655 2_565
O3 La1 O1 63.55(13) . 2_565
O2 La1 O1 52.45(11) . 2_565
O2 La1 O1 112.10(11) 4_655 2_565
O2 La1 O1 67.51(11) 4_656 3_565
O2 La1 O1 135.03(11) 1_556 3_565
O4 La1 O1 92.59(8) 1_546 3_565
O3 La1 O1 112.59(13) 1_545 3_565
O3 La1 O1 50.80(13) 4_645 3_565
O3 La1 O1 63.55(13) 4_655 3_565
O3 La1 O1 123.63(13) . 3_565
O2 La1 O1 112.10(11) . 3_565
O2 La1 O1 52.45(11) 4_655 3_565
O1 La1 O1 156.78(14) 2_565 3_565
O2 La1 B1 123.73(14) 4_656 .
O2 La1 B1 95.87(15) 1_556 .
O4 La1 B1 155.95(10) 1_546 .
O3 La1 B1 101.62(14) 1_545 .
O3 La1 B1 128.59(16) 4_645 .
O3 La1 B1 61.90(14) 4_655 .
O3 La1 B1 27.58(17) . .
O2 La1 B1 27.41(13) . .
O2 La1 B1 61.44(14) 4_655 .
O1 La1 B1 64.08(12) 2_565 .
O1 La1 B1 111.14(13) 3_565 .
B1 O2 Be1 122.9(4) . .
B1 O2 La1 112.2(3) . 1_554
Be1 O2 La1 117.2(4) . 1_554
B1 O2 La1 90.9(3) . .
Be1 O2 La1 99.0(4) . .
La1 O2 La1 108.29(12) 1_554 .
O3 Be1 O2 119.8(5) 2_564 .
O3 Be1 O1 107.7(5) 2_564 2_565
O2 Be1 O1 111.0(6) . 2_565
O3 Be1 O1 103.9(5) 2_564 1_545
O2 Be1 O1 106.4(4) . 1_545
O1 Be1 O1 107.0(4) 2_565 1_545
O3 Be1 Be1 80.4(4) 2_564 2_554
O2 Be1 Be1 100.8(4) . 2_554
O1 Be1 Be1 135.5(4) 2_565 2_554
O1 Be1 Be1 31.8(4) 1_545 2_554
O3 Be1 Be1 120.5(5) 2_564 2
O2 Be1 Be1 116.8(4) . 2
O1 Be1 Be1 31.86(15) 2_565 2
O1 Be1 Be1 75.5(4) 1_545 2
Be1 Be1 Be1 105.8(3) 2_554 2
O3 Be1 La1 55.1(2) 2_564 2_554
O2 Be1 La1 168.9(6) . 2_554
O1 Be1 La1 80.0(2) 2_565 2_554
O1 Be1 La1 67.8(2) 1_545 2_554
Be1 Be1 La1 69.2(3) 2_554 2_554
Be1 Be1 La1 71.8(2) 2 2_554
O3 Be1 La1 157.9(4) 2_564 .
O2 Be1 La1 54.6(3) . .
O1 Be1 La1 62.4(3) 2_565 .
O1 Be1 La1 98.0(3) 1_545 .
Be1 Be1 La1 120.9(3) 2_554 .
Be1 Be1 La1 62.51(18) 2 .
La1 Be1 La1 134.3(3) 2_554 .
O2 B1 O3 108.6(4) . .
O2 B1 O4 111.1(4) . .
O3 B1 O4 109.0(5) . .
O2 B1 O1 110.7(4) . .
O3 B1 O1 109.0(5) . .
O4 B1 O1 108.5(4) . .
O2 B1 La1 61.7(3) . .
O3 B1 La1 58.1(3) . .
O4 B1 La1 95.2(3) . .
O1 B1 La1 156.0(4) . .
B1 O1 B2 119.2(4) . 2_564
B1 O1 Be1 119.2(4) . 2_564
B2 O1 Be1 0.0(4) 2_564 2_564
B1 O1 B2 115.3(4) . 1_565
B2 O1 B2 116.3(5) 2_564 1_565
Be1 O1 B2 116.3(5) 2_564 1_565
B1 O1 Be1 115.3(4) . 1_565
B2 O1 Be1 116.3(5) 2_564 1_565
Be1 O1 Be1 116.3(5) 2_564 1_565
B2 O1 Be1 0.0(3) 1_565 1_565
B1 O1 La1 126.6(3) . 2_564
B2 O1 La1 89.6(2) 2_564 2_564
Be1 O1 La1 89.6(2) 2_564 2_564
B2 O1 La1 82.7(2) 1_565 2_564
Be1 O1 La1 82.7(2) 1_565 2_564
B1 O3 B2 120.2(6) . 2_565
B1 O3 Be1 120.2(6) . 2_565
B2 O3 Be1 0.00(18) 2_565 2_565
B1 O3 La1 105.8(3) . 1_565
B2 O3 La1 97.0(3) 2_565 1_565
Be1 O3 La1 97.0(3) 2_565 1_565
B1 O3 La1 94.3(3) . .
B2 O3 La1 126.1(4) 2_565 .
Be1 O3 La1 126.1(4) 2_565 .
La1 O3 La1 112.7(2) 1_565 .
B1 O4 B1 121.4(6) . 4_655
B1 O4 La1 119.2(3) . 1_564
B1 O4 La1 119.2(3) 4_655 1_564
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O2 2.517(5) 4_656
La1 O2 2.517(5) 1_556
La1 O4 2.573(5) 1_546
La1 O3 2.647(4) 1_545
La1 O3 2.647(4) 4_645
La1 O3 2.692(4) 4_655
La1 O3 2.692(4) .
La1 O2 2.784(4) .
La1 O2 2.784(4) 4_655
La1 O1 2.989(4) 2_565
La1 O1 2.989(4) 3_565
La1 B1 3.162(6) .
O2 B1 1.456(6) .
O2 Be1 1.518(6) .
O2 La1 2.517(5) 1_554
Be1 O3 1.507(8) 2_564
Be1 O1 1.585(12) 2_565
Be1 O1 1.587(7) 1_545
Be1 Be1 2.695(5) 2_554
Be1 Be1 2.695(5) 2
Be1 La1 3.202(5) 2_554
B1 O3 1.469(10) .
B1 O4 1.477(6) .
B1 O1 1.511(7) .
O1 B2 1.585(12) 2_564
O1 Be1 1.585(12) 2_564
O1 B2 1.587(7) 1_565
O1 Be1 1.587(7) 1_565
O1 La1 2.989(4) 2_564
O3 B2 1.507(8) 2_565
O3 Be1 1.507(8) 2_565
O3 La1 2.647(4) 1_565
O4 B1 1.477(6) 4_655
O4 La1 2.573(5) 1_564
