#------------------------------------------------------------------------------
#$Date: 2016-06-18 11:00:07 +0200 (Sat 18 de Jun de 2016) $
#$Revision: 183725 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/54/7055443.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_7055443
loop_
_publ_author_name
'Guo, Shu'
'Liu, Lijuan'
'Xia, Mingjun'
'Wang, Xiaoyang'
'Bai, Lei'
'Xu, Bo'
'Huang, Qian'
'Chen, Chuangtian'
_publ_section_title
;
 Crystal growth, structure and optical properties of a new acentric
 crystal La2Al4.68B8O22with a short UV absorption edge
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              4870
_journal_paper_doi               10.1039/C5NJ03646A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'Al4.68 B8 La2 O22'
_chemical_formula_sum            'Al4.68 B8 La2 O22'
_chemical_formula_weight         842.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-22 deposited with the CCDC.
2016-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.6149(7)
_cell_length_b                   4.6149(7)
_cell_length_c                   18.720(4)
_cell_measurement_reflns_used    1354
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      31.3481
_cell_measurement_theta_min      2.1759
_cell_volume                     345.27(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Molybdenum
_diffrn_measurement_method       dtprofit.ref
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3414
_diffrn_reflns_theta_full        31.35
_diffrn_reflns_theta_max         31.35
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    6.557
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             390.8
_exptl_crystal_size_max          0.2900
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.1650
_refine_diff_density_max         3.620
_refine_diff_density_min         -3.258
_refine_diff_density_rms         0.343
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_coef       0.016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         475
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0379
_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)+(0.0843P)²+0.0910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                403
_reflns_number_total             475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj03646a2.cif
_cod_data_source_block           shelxl
_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/rss-feeds/RSC/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 7055443.cif.
;
_cod_original_cell_volume        345.27(15)
_cod_original_sg_symbol_H-M      p-62m
_cod_database_code               7055443
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z'
'x-y, -y, z'
'-x, -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
La1 La 0.0000 0.0000 0.0000 0.0059(3) Uani 1 12 d S
La2 La 0.0000 0.0000 0.5000 0.0054(3) Uani 1 12 d S
Al1 Al 0.3896(11) 0.3896(11) 0.24972(6) 0.0086(8) Uani 0.78 2 d SP
O1 O 0.0000 0.0000 0.2525(5) 0.040(5) Uani 1 6 d S
O2 O 0.6667 0.3333 0.1873(3) 0.0025(7) Uani 1 3 d SU
O3 O 0.5760(8) 0.0000 0.08003(15) 0.0118(9) Uani 1 2 d S
O4 O 0.4294(7) 0.0000 0.41920(14) 0.0076(7) Uani 1 2 d SU
O5 O 0.6667 0.3333 0.3127(2) 0.0016(7) Uani 1 3 d SU
B1 B 0.6667 0.3333 0.1103(4) 0.0051(13) Uani 1 3 d S
B2 B 0.6667 0.3333 0.3880(4) 0.0027(9) Uani 1 3 d SU
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'
Al Al 0.0645 0.0514 '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
O3 La1 O3 133.22(5) 3_665 4_455
O3 La1 O3 133.22(5) 3_665 5_545
O3 La1 O3 86.88(11) 4_455 5_545
O3 La1 O3 74.88(15) 3_665 6_665
O3 La1 O3 86.88(11) 4_455 6_665
O3 La1 O3 86.88(11) 5_545 6_665
O3 La1 O3 86.88(11) 3_665 1_455
O3 La1 O3 74.88(15) 4_455 1_455
O3 La1 O3 133.22(5) 5_545 1_455
O3 La1 O3 133.22(5) 6_665 1_455
O3 La1 O3 86.88(11) 3_665 2_545
O3 La1 O3 133.22(5) 4_455 2_545
O3 La1 O3 74.88(15) 5_545 2_545
O3 La1 O3 133.22(5) 6_665 2_545
O3 La1 O3 86.88(11) 1_455 2_545
O4 La2 O4 133.16(5) 3 5_556
O4 La2 O4 133.16(5) 3 4_556
O4 La2 O4 87.01(10) 5_556 4_556
O4 La2 O4 74.71(14) 3 6_556
O4 La2 O4 87.01(10) 5_556 6_556
O4 La2 O4 87.01(10) 4_556 6_556
O4 La2 O4 87.01(10) 3 .
O4 La2 O4 133.16(5) 5_556 .
O4 La2 O4 74.71(14) 4_556 .
O4 La2 O4 133.16(5) 6_556 .
O4 La2 O4 87.01(10) 3 2
O4 La2 O4 74.71(14) 5_556 2
O4 La2 O4 133.16(5) 4_556 2
O4 La2 O4 133.16(5) 6_556 2
O4 La2 O4 87.01(10) . 2
O1 Al1 O2 107.1(2) . 10
O1 Al1 O2 107.1(2) . .
O2 Al1 O2 92.5(2) 10 .
O1 Al1 O5 104.9(2) . 10
O2 Al1 O5 78.9(2) 10 10
O2 Al1 O5 148.0(3) . 10
O1 Al1 O5 104.9(2) . .
O2 Al1 O5 148.0(3) 10 .
O2 Al1 O5 78.9(2) . .
O5 Al1 O5 92.1(2) 10 .
O1 Al1 Al1 140.91(18) . 3_665
O2 Al1 Al1 103.9(3) 10 3_665
O2 Al1 Al1 47.93(9) . 3_665
O5 Al1 Al1 103.9(3) 10 3_665
O5 Al1 Al1 48.12(9) . 3_665
O1 Al1 Al1 140.91(18) . 2_665
O2 Al1 Al1 47.93(9) 10 2_665
O2 Al1 Al1 103.9(3) . 2_665
O5 Al1 Al1 48.12(9) 10 2_665
O5 Al1 Al1 103.9(3) . 2_665
Al1 Al1 Al1 78.1(4) 3_665 2_665
O1 Al1 Al1 80.94(18) . 2_655
O2 Al1 Al1 139.22(12) 10 2_655
O2 Al1 Al1 47.93(9) . 2_655
O5 Al1 Al1 138.96(12) 10 2_655
O5 Al1 Al1 48.12(9) . 2_655
Al1 Al1 Al1 60.0 3_665 2_655
Al1 Al1 Al1 138.1(4) 2_665 2_655
O1 Al1 Al1 80.94(18) . 3_565
O2 Al1 Al1 47.93(9) 10 3_565
O2 Al1 Al1 139.22(12) . 3_565
O5 Al1 Al1 48.12(9) 10 3_565
O5 Al1 Al1 138.96(12) . 3_565
Al1 Al1 Al1 138.1(4) 3_665 3_565
Al1 Al1 Al1 60.0 2_665 3_565
Al1 Al1 Al1 161.9(4) 2_655 3_565
Al1 O1 Al1 119.92(3) . 3
Al1 O1 Al1 119.92(3) . 2
Al1 O1 Al1 119.92(3) 3 2
B1 O2 Al1 129.31(12) . 3_665
B1 O2 Al1 129.31(12) . 2_655
Al1 O2 Al1 84.14(18) 3_665 2_655
B1 O2 Al1 129.31(12) . .
Al1 O2 Al1 84.14(18) 3_665 .
Al1 O2 Al1 84.14(18) 2_655 .
B1 O3 B1 126.9(5) . 10_545
B1 O3 La1 114.7(2) . 1_655
B1 O3 La1 114.72(19) 10_545 1_655
B2 O4 B2 126.7(5) 10_545 .
B2 O4 La2 114.29(19) 10_545 .
B2 O4 La2 114.29(19) . .
B2 O5 Al1 129.58(12) . 2_655
B2 O5 Al1 129.58(12) . 3_665
Al1 O5 Al1 83.75(17) 2_655 3_665
B2 O5 Al1 129.58(12) . .
Al1 O5 Al1 83.75(17) 2_655 .
Al1 O5 Al1 83.75(17) 3_665 .
O2 B1 O3 112.4(3) . .
O2 B1 O3 112.4(3) . 2_655
O3 B1 O3 106.4(3) . 2_655
O2 B1 O3 112.4(3) . 3_665
O3 B1 O3 106.4(3) . 3_665
O3 B1 O3 106.4(3) 2_655 3_665
O5 B2 O4 113.1(3) . 2_655
O5 B2 O4 113.1(3) . .
O4 B2 O4 105.7(3) 2_655 .
O5 B2 O4 113.1(3) . 3_665
O4 B2 O4 105.7(3) 2_655 3_665
O4 B2 O4 105.7(3) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O3 2.464(3) 3_665
La1 O3 2.464(3) 4_455
La1 O3 2.464(3) 5_545
La1 O3 2.464(3) 6_665
La1 O3 2.464(3) 1_455
La1 O3 2.464(3) 2_545
La2 O4 2.493(3) 3
La2 O4 2.493(3) 5_556
La2 O4 2.493(3) 4_556
La2 O4 2.493(3) 6_556
La2 O4 2.493(3) .
La2 O4 2.493(3) 2
Al1 O1 1.799(5) .
Al1 O2 1.844(3) 10
Al1 O2 1.844(3) .
Al1 O5 1.851(3) 10
Al1 O5 1.851(3) .
Al1 Al1 2.471(3) 3_665
Al1 Al1 2.471(3) 2_665
Al1 Al1 2.471(3) 2_655
Al1 Al1 2.471(3) 3_565
O1 Al1 1.799(5) 3
O1 Al1 1.799(5) 2
O2 B1 1.442(9) .
O2 Al1 1.844(3) 3_665
O2 Al1 1.844(3) 2_655
O3 B1 1.490(3) .
O3 B1 1.490(3) 10_545
O3 La1 2.464(3) 1_655
O4 B2 1.491(3) 10_545
O4 B2 1.491(3) .
O5 B2 1.410(9) .
O5 Al1 1.851(3) 2_655
O5 Al1 1.851(3) 3_665
B1 O3 1.490(3) 2_655
B1 O3 1.490(3) 3_665
B2 O4 1.491(3) 2_655
B2 O4 1.491(3) 3_665
