Crystal growth, structure and optical properties of a new acentric crystal La2Al4.68B8O22with a short UV absorption edge
Guo, Shu; Liu, Lijuan; Xia, Mingjun; Wang, Xiaoyang; Bai, Lei; Xu, Bo; Huang, Qian; Chen, Chuangtian; New J. Chem. 40 (2016) 4870–; doi:10.1039/C5NJ03646A

data_7055443
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0843P)^2^+0.0910P] where P=(Fo^2^+2Fc^2^)/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