Aragonite-type lanthanum orthoborate, LaBO~3~
Nakatsuka, Akihiko; Ohtaka, Osamu; Arima, Hiroshi; Nakayama, Noriaki; Mizota, Tadato; Acta Crystallographica Section E 62 (2006) i103–i105; doi:10.1107/S1600536806010142

data_2208746
_publ_section_title
;
 Aragonite-type lanthanum orthoborate, LaBO~3~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i103
_journal_page_last               i105
_journal_paper_doi               10.1107/S1600536806010142
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'La B O3'
_chemical_formula_moiety         'La B O3'
_chemical_formula_structural     'La B O3'
_chemical_formula_sum            'B La O3'
_chemical_formula_weight         197.71
_chemical_name_systematic        'lanthanum orthoborate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8744(3)
_cell_length_b                   5.1087(3)
_cell_length_c                   8.2581(5)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      22.5
_cell_volume                     247.83(2)
_computing_cell_refinement       WinAFC
_computing_data_collection       'WinAFC (Rigaku Corporation, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1591
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        0.58
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.882
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.98
_refine_ls_extinction_coef       0.056(3)
_refine_ls_extinction_method
'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.983
_refine_ls_number_parameters     29
_refine_ls_number_reflns         369
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00014|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0292
_reflns_number_gt                369
_reflns_number_total             396
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            wm2006.cif
_cod_data_source_block           I
_cod_database_code               2208746
_cod_database_fobs_code          2208746