LaAl~2.03~(B~4~O~10~)O~0.54~
Yang, P.; Yu, Wentao; Wang, J.Y.; Wei, J.Q.; Liu, Y.G.; Acta Crystallographica Section C 54 (1998) 11–12; doi:10.1107/S010827019701072X

data_2006971
_publ_section_title
;
 LaAl~2.03~(B~4~O~10~)O~0.54~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              11
_journal_page_last               12
_journal_paper_doi               10.1107/S010827019701072X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'La Al2.03 B4 O10.54'
_chemical_formula_sum            'Al2.03 B4 La O10.54'
_chemical_formula_weight         405.55
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.6060(10)
_cell_length_b                   4.6060(10)
_cell_length_c                   9.348(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      13
_cell_measurement_theta_min      3
_cell_volume                     171.75(6)
_computing_cell_refinement       'Nicolet P3 software (Nicolet, 1985)'
_computing_data_collection       'Nicolet P3 software (Nicolet, 1985)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1985)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       \q/2\q
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            753
_diffrn_reflns_theta_max         25.6
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.547
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type
;
XEMP in SHELXTL (Sheldrick, 1985) using \y scan data
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.921
_exptl_crystal_density_meas      3.940(10)
_exptl_crystal_density_method    'flotation in H~2~O'
_exptl_crystal_description       prism
_exptl_crystal_F_000             189
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.885
_refine_diff_density_min         -2.086
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.38 (4)'
_refine_ls_abs_structure_Flack   0.38(4)
_refine_ls_extinction_coef       0.00(17)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.052
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_obs          .0247
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1190
_refine_ls_wR_factor_obs         .0630
_reflns_number_observed          407
_reflns_number_total             421
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1153.cif
_cod_data_source_block           lab3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.138P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.138P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -6 2 m '
_cod_original_formula_sum        'La Al2.03 B4 O10.54'
_cod_database_code               2006971