High-temperature form of neodymium orthoborate, NdBO~3~
Samuel Noirault; Olivier Joubert; Maria Teresa Caldes; Yves Piffard; Acta Crystallographica Section E 62 (2006) i228–i230; doi:10.1107/S1600536806042905

data_2210987
_publ_section_title
;
 High-temperature form of neodymium orthoborate, NdBO~3~
;
_journal_coeditor_code           FB2025
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i228
_journal_page_last               i230
_journal_paper_doi               10.1107/S1600536806042905
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Nd1 (B1 O3)'
_chemical_formula_moiety         'B1 Nd1 O3'
_chemical_formula_sum            'B Nd O3'
_chemical_formula_weight         203
_chemical_name_systematic
;
Neodymium orthoborate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.904(17)
_cell_angle_beta                 107.685(16)
_cell_angle_gamma                107.305(14)
_cell_formula_units_Z            4
_cell_length_a                   6.3000(18)
_cell_length_b                   6.5486(19)
_cell_length_c                   6.5488(19)
_cell_measurement_reflns_used    'powder data, Cu K\a1'
_cell_measurement_temperature    293
_cell_measurement_theta_max      112.0
_cell_measurement_theta_min      3.0
_cell_volume                     242.00(13)
_computing_cell_refinement       'FULLPROF (Rodr\'iguez-Carvajal, 1993)'
_computing_data_collection       'EVALCCD (Bruker Nonius, 2003)'
_computing_data_reduction
'JANA2000 (Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  JANA2000
_computing_structure_refinement  JANA2000
_computing_structure_solution
'model of L-EuBO~3~ determined by Corbel <i>et al.</i> (1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measurement_device_type  'Nonius Model? CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9945
_diffrn_reflns_theta_full        40.12
_diffrn_reflns_theta_max         40.12
_diffrn_reflns_theta_min         6.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.164
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.282
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.022
_refine_diff_density_max         2.67
_refine_diff_density_min         -2.28
_refine_ls_extinction_coef       115E1(7)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.87
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2887
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.0131
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0243
_refine_ls_wR_factor_ref         0.0262
_reflns_number_gt                2372
_reflns_number_total             2887
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fb2025.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'B1 Nd1 O3'
_cod_database_code               2210987