Crystal Structure, Judd−Ofelt Analysis, and Spectroscopic Assessment of a TmAl3(BO3)4Crystal as a New Potential Diode-Pumped Laser near 1.9 μm
Jia, Guohua; Tu, Chaoyang; Li, Jianfu; You, Zhenyu; Zhu, Zhaojie; Wu, Baichang; Inorganic Chemistry 45 (2006) 9326–9331; doi:10.1021/ic061025n

data_4332889
_publ_section_title
;
 Crystal Structure, Judd&#x2212;Ofelt Analysis, and Spectroscopic
 Assessment of a TmAl3(BO3)4Crystal as a New Potential Diode-Pumped Laser
 near 1.9 \mm
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9326
_journal_page_last               9331
_journal_paper_doi               10.1021/ic061025n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Al3 B4 O12 Tm'
_chemical_formula_weight         485.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           155
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.2741(13)
_cell_length_b                   9.2741(13)
_cell_length_c                   7.2184(14)
_cell_measurement_temperature    293(2)
_cell_volume                     537.67(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            721
_diffrn_reflns_theta_full        39.79
_diffrn_reflns_theta_max         39.79
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    12.835
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    4.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_refine_diff_density_max         1.748
_refine_diff_density_min         -2.587
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(11)
_refine_ls_extinction_coef       0.0089(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0153
_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^)+(0.0231P)^2^+3.8150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0404
_reflns_number_gt                644
_reflns_number_total             644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061025nsup1.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      R32
_cod_database_code               4332889