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_2243278
_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          'Ho Al3 (B O3)4'
_chemical_formula_moiety         'Ho1 Al3 B4 O12'
_chemical_formula_sum            'Al3 B4 Ho O12'
_chemical_formula_weight         481.1
_chemical_name_systematic
;
Holmium 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                   9.2832(3)
_cell_length_b                   9.2832(3)
_cell_length_c                   7.2345(3)
_cell_measurement_reflns_used    5662
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      3.79
_cell_volume                     539.93(3)
_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  0.0473
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5662
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    11.448
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'Light pink'
_exptl_crystal_density_diffrn    4.4389
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.65
_refine_ls_abs_structure_details
;
The crystal had chiral structure. Data was refined with inversion twinning in
 JANA2006, and the twin ratio was 0.558(12):0.442(12).
;
_refine_ls_abs_structure_Flack   0.442(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.08
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_number_constraints    0
_refine_ls_number_parameters     35
_refine_ls_number_reflns         381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0115
_refine_ls_R_factor_gt           0.0115
_refine_ls_shift/su_max          0.0356
_refine_ls_shift/su_mean         0.0110
_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         0.0149
_refine_ls_wR_factor_ref         0.0149
_reflns_number_gt                381
_reflns_number_total             381
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ru2069sup1.cif
_cod_data_source_block           Ho-borate
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_original_formula_sum        'Ho1 Al3 B4 O12'
_cod_database_code               2243278
_cod_database_fobs_code 2243278