Design, growth, and characterization of Y2Mo4O15 crystals for Raman laser applications
Wang, Xiangmei; Gao, Zeliang; Wang, Chunyan; Guo, Xiaojie; Sun, Youxuan; Jia, Yu; Tao, Xutang; RSC Advances 11 (2021) 1164–1171; doi:10.1039/D0RA08609F

data_7242019
_publ_section_title
;
 Design, growth, and characterization of Y2Mo4O15 crystals for Raman laser
 applications
;
_journal_issue                   2
_journal_name_full               'RSC Advances'
_journal_page_first              1164
_journal_page_last               1171
_journal_paper_doi               10.1039/D0RA08609F
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         '0.5(Mo8 O30 Y4)'
_chemical_formula_sum            'Mo4 O15 Y2'
_chemical_formula_weight         801.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-03 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.512(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8110(4)
_cell_length_b                   9.5833(6)
_cell_length_c                   10.5124(7)
_cell_measurement_reflns_used    2980
_cell_measurement_temperature    292.99(10)
_cell_measurement_theta_max      30.3230
_cell_measurement_theta_min      2.9030
_cell_volume                     661.17(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -27.00   4.00   1.00    0.58    --    5.65 -17.00 -51.00   31
  2  \w    -66.00 -32.00   1.00    0.58    --    5.65 -17.00 -51.00   34
  3  \w    -64.00  28.00   1.00    0.58    --    5.65 -77.00 120.00   92
  4  \w    -21.00  29.00   1.00    0.58    --   -4.56 -99.00  30.00   50
  5  \w    -43.00 -18.00   1.00    0.58    --   -4.56 -17.00 -51.00   25
  6  \w     27.00  60.00   1.00    0.58    --   -4.56  17.00 118.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0480271000
_diffrn_orient_matrix_UB_12      -0.0128244000
_diffrn_orient_matrix_UB_13      -0.0509695000
_diffrn_orient_matrix_UB_21      -0.0967948000
_diffrn_orient_matrix_UB_22      -0.0085149000
_diffrn_orient_matrix_UB_23      -0.0458012000
_diffrn_orient_matrix_UB_31      -0.0029900000
_diffrn_orient_matrix_UB_32      0.0723977000
_diffrn_orient_matrix_UB_33      -0.0143943000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5250
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.926
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    12.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.026
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.188
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.444
_refine_ls_extinction_coef       0.257(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0771P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1217
_reflns_number_total             1342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra08609f2.cif
_cod_data_source_block           200721a
_cod_database_code               7242019
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         MoYO
_shelx_estimated_absorpt_t_max   0.789
_shelx_estimated_absorpt_t_min   0.575
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_shelx_res_checksum              29413
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.224
_oxdiff_exptl_absorpt_empirical_full_min 0.540