Crystal structures and comparisons of huntite alumnium borates <i>RE</i>Al~3~(BO~3~)~4~ (<i>RE</i> = Tb, Dy and Ho)
Chong, Saehwa; Riley, Brian J.; Nelson, Zayne J.; Perry, Samuel N.; Acta Crystallographica Section E 76 (2020) 339–343; doi:10.1107/S2056989020001802

data_2243277
_publ_section_title
;
 Crystal structures and comparisons of huntite alumnium borates
 <i>RE</i>Al~3~(BO~3~)~4~ (<i>RE</i> = Tb, Dy and Ho)
;
_journal_coeditor_code           RU2069
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              339
_journal_page_last               343
_journal_paper_doi               10.1107/S2056989020001802
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'Dy Al3 (B O3)4'
_chemical_formula_moiety         'Dy1 Al3 B4 O12'
_chemical_formula_sum            'Al3 B4 Dy O12'
_chemical_formula_weight         478.7
_chemical_name_systematic
;
Dysprosium trialuminium tetrakis(borate)
;
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.2938(5)
_cell_length_b                   9.2938(5)
_cell_length_c                   7.2348(4)
_cell_measurement_reflns_used    7295
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.53
_cell_measurement_theta_min      3.79
_cell_volume                     541.18(5)
_computing_cell_refinement
;
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2014)
;
_computing_data_collection       'APEX3 (Bruker, 2012)'
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2014)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7295
_diffrn_reflns_theta_full        31.53
_diffrn_reflns_theta_max         31.53
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    10.812
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'Light white'
_exptl_crystal_density_diffrn    4.4062
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             663
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_details
;
The crystal had chiral structure. Data was refined with inversion twinning in
 JANA2006, and the twin ratio was 0.509(8):0.491(8).
;
_refine_ls_abs_structure_Flack   0.491(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.14
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_number_constraints    0
_refine_ls_number_parameters     35
_refine_ls_number_reflns         420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0080
_refine_ls_R_factor_gt           0.0101
_refine_ls_shift/su_max          0.0167
_refine_ls_shift/su_mean         0.0066
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0080
_refine_ls_wR_factor_ref         0.0101
_reflns_number_gt                420
_reflns_number_total             420
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ru2069sup1.cif
_cod_data_source_block           Dy-borate
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_original_formula_sum        'Dy1 Al3 B4 O12'
_cod_database_code               2243277
_cod_database_fobs_code 2243277