Structure, thermal and spectroscopic properties of Tm3±doped Li3Ba2Y3(MoO4)8 crystal as a promising candidate for 2 μm lasers
Song, Mingjun; Zhou, Weiwei; Wu, Mingyan; Wang, Guofu; CrystEngComm 15 (2013) 168–; doi:10.1039/c2ce25671a

data_7208856
_publ_section_title
;
 Structure, thermal and spectroscopic properties of Tm3+-doped
 Li3Ba2Y3(MoO4)8 crystal as a promising candidate for 2 \mm lasers
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              168
_journal_paper_doi               10.1039/c2ce25671a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         Ba2Li3Mo8O32Y3
_chemical_formula_sum            'Ba2 Li3 Mo8 O32 Y3'
_chemical_formula_weight         1841.75
_chemical_melting_point          ?
_chemical_name_common            'Lithum Yttrium Barium Molybdate'
_chemical_name_systematic
;
Lithum Yttrium Barium Molybdate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.293(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.2052(6)
_cell_length_b                   12.6763(17)
_cell_length_c                   19.107(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.13
_cell_volume                     1260.4(3)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'CrystalStructure Version 3.10'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1384
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            1351
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        2.6187
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  0.342
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.844
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Psi (Rigaku WinAFC)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.853
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.165
_refine_diff_density_min         -1.895
_refine_diff_density_rms         0.478
_refine_ls_extinction_coef       0.0034(3)
_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   1.190
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1177
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+15.4672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                1111
_reflns_number_total             1177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25671a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not
given.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7208856