Crystal growth, structure and characterization of Er~6~B~4~O~15~ as self-activated eye-safe laser material within the near-infrared waveband
Wang, Yan; Zhang, Wei; Li, Ziyi; Li, Jianfu; Zhu, Zhaojie; You, Zhenyu; Tu, Chaoyang; Acta Crystallographica Section B 74 (2018) –; doi:10.1107/S2052520618001488

data_2108245
_publ_section_title
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 Crystal growth, structure and characterization of Er~6~B~4~O~15~ as
 self-activated eye-safe laser material within the near-infrared waveband
;
_journal_coeditor_code           UM5011SUP1
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520618001488
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'B4 Er6 O15'
_chemical_formula_sum            'B4 Er6 O15'
_chemical_formula_weight         1287.04
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2015-10-24
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.899(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3553(5)
_cell_length_b                   15.4882(9)
_cell_length_c                   8.8208(6)
_cell_measurement_reflns_used    2561
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.5555
_cell_measurement_theta_min      2.2526
_cell_volume                     1140.86(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
scan:
 Number of images: 360
            Slice: -62.0000 - 118.0000
      Image width: 0.5000
         Exp time: 3.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 45.0000
              Phi: 180.0000
              XTD: 50.9945
           2theta: 28.6679
scan:
 Number of images: 280
            Slice: -62.0000 - 78.0000
      Image width: 0.5000
         Exp time: 3.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 45.0000
              Phi: 90.0000
              XTD: 50.9945
           2theta: 28.6679
scan:
 Number of images: 160
            Slice: -62.0000 - 18.0000
      Image width: 0.5000
         Exp time: 3.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 45.0000
              Phi: 0.0000
              XTD: 50.9945
           2theta: 28.6679
;
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC8: Eulerian 3 circle
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0076
_diffrn_orient_matrix_UB_12      0.0256
_diffrn_orient_matrix_UB_13      0.0677
_diffrn_orient_matrix_UB_21      -0.0002
_diffrn_orient_matrix_UB_22      -0.0681
_diffrn_orient_matrix_UB_23      0.0257
_diffrn_orient_matrix_UB_31      0.0828
_diffrn_orient_matrix_UB_32      0.0029
_diffrn_orient_matrix_UB_33      0.0082
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8678
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.630
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           80.0000
_diffrn_source_power             4.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    43.724
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3416
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    7.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.07
_refine_diff_density_rms         0.771
_refine_ls_extinction_coef       0.0017(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   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1860P)^2^+147.9640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2035
_reflns_number_total             2620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            um5011sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               2108245
_shelxl_version_number           2013-4
_diffrn_number_total             1362
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Er1) \\sim Ueq, Uanis(Er2) \\sim Ueq, Uanis(Er3) \\sim Ueq, Uanis(Er4)
\\sim Ueq, Uanis(Er5) \\sim Ueq, Uanis(Er6) \\sim Ueq: with sigma of 0.00001
and sigma for terminal atoms of 0.00002
2. Others
 Fixed Uiso: O10(0.001) O4(0.001) O9(0.001) O13(0.001) O7(0.001) O5(0.001)
 O1(0.001) O2(0.001) O12(0.001) O11(0.001) O14(0.001) O8(0.001) O3(0.001)
 O6(0.001) B3(0.001) B1(0.001) B2(0.001)
;
_cod_database_fobs_code 2108245