Monoclinic modification of polymorphic TbB~3~O~6~
Goriounova, Alexandra; Held, Peter; Becker, Petra; Bohatý, Ladislav; Acta Crystallographica Section E 59 (2003) i83–i85; doi:10.1107/S1600536803009553

data_2201773
_publ_section_title
;
 Monoclinic modification of polymorphic TbB~3~O~6~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i83
_journal_page_last               i85
_journal_paper_doi               10.1107/S1600536803009553
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Tb B3 O6'
_chemical_formula_structural     'Tb B3 O6'
_chemical_formula_sum            'B3 O6 Tb'
_chemical_formula_weight         287.35
_chemical_name_common
;
Terbium(III) trioxoborate
;
_chemical_name_systematic
;
Terbium(III) trioxoborate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2147(4)
_cell_length_b                   8.0225(5)
_cell_length_c                   7.8111(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.1
_cell_measurement_theta_min      12.3
_cell_volume                     388.74(5)
_computing_cell_refinement       MACH3
_computing_data_collection       'MACH3 (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
;
ATOMS (Dowty, 2002) and ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       four-circle
_diffrn_measurement_device_type  'Nonius MACH3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5729
_diffrn_reflns_theta_full        44.94
_diffrn_reflns_theta_max         44.94
_diffrn_reflns_theta_min         3.64
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.125
_exptl_absorpt_correction_T_max  0.136
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
MolEN (Fair, 1990)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.905
_refine_diff_density_min         -2.446
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0215P)^2^+2.4096P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                1321
_reflns_number_total             1602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6096.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2201773
_cod_database_fobs_code          2201773