#------------------------------------------------------------------------------
#$Date: 2021-01-06 07:06:18 +0200 (Wed, 06 Jan 2021) $
#$Revision: 260560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7242019
loop_
_publ_author_name
'Wang, Xiangmei'
'Gao, Zeliang'
'Wang, Chunyan'
'Guo, Xiaojie'
'Sun, Youxuan'
'Jia, Yu'
'Tao, Xutang'
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00   4.00   1.00    0.58    --    5.65 -17.00 -51.00   31
  2  ω    -66.00 -32.00   1.00    0.58    --    5.65 -17.00 -51.00   34
  3  ω    -64.00  28.00   1.00    0.58    --    5.65 -77.00 120.00   92
  4  ω    -21.00  29.00   1.00    0.58    --   -4.56 -99.00  30.00   50
  5  ω    -43.00 -18.00   1.00    0.58    --   -4.56 -17.00 -51.00   25
  6  ω     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       'ω 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0771P)²] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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
;
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.41840(12) 0.74323(7) 0.48880(7) 0.0121(4) Uani 1 1 d . . . . .
Mo2 Mo 0.87906(11) 0.59534(8) 0.84388(7) 0.0127(4) Uani 1 1 d . . . . .
Y1 Y 0.71252(13) 0.97708(8) 0.77670(8) 0.0117(4) Uani 1 1 d . . . . .
O1 O 1.000000 0.500000 1.000000 0.025(2) Uani 1 2 d S T P . .
O2 O 0.2542(11) 0.8641(7) 0.3822(6) 0.0193(14) Uani 1 1 d . . . . .
O3 O 0.5227(11) 0.6261(7) 0.3976(6) 0.0214(15) Uani 1 1 d . . . . .
O4 O 0.9458(10) 0.5283(7) 0.7079(7) 0.0191(14) Uani 1 1 d . . . . .
O5 O 0.8891(11) 0.7762(7) 0.8544(7) 0.0206(15) Uani 1 1 d . . . . .
O6 O 0.6220(10) 0.5574(7) 0.8163(7) 0.0200(14) Uani 1 1 d . . . . .
O7 O 0.6175(11) 0.8321(7) 0.6015(6) 0.0223(15) Uani 1 1 d . . . . .
O8 O 0.2791(10) 0.6525(7) 0.5801(6) 0.0205(15) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mo1 O2 110.6(3) . . ?
O3 Mo1 O7 109.1(3) . . ?
O3 Mo1 O8 110.0(3) . . ?
O7 Mo1 O2 110.4(3) . . ?
O8 Mo1 O2 109.0(3) . . ?
O8 Mo1 O7 107.7(3) . . ?
O1 Mo2 Y1 87.35(3) . 2_746 ?
O1 Mo2 O2 75.14(16) . 4_676 ?
O2 Mo2 Y1 40.75(14) 4_676 2_746 ?
O4 Mo2 Y1 35.1(2) . 2_746 ?
O4 Mo2 O1 113.1(2) . . ?
O4 Mo2 O2 73.1(3) . 4_676 ?
O4 Mo2 O5 114.1(3) . . ?
O4 Mo2 O6 105.1(3) . . ?
O5 Mo2 Y1 108.7(2) . 2_746 ?
O5 Mo2 O1 115.6(2) . . ?
O5 Mo2 O2 79.3(3) . 4_676 ?
O6 Mo2 Y1 136.7(2) . 2_746 ?
O6 Mo2 O1 103.5(2) . . ?
O6 Mo2 O2 176.8(3) . 4_676 ?
O6 Mo2 O5 103.9(3) . . ?
O2 Y1 Mo2 44.99(18) 3_676 2_756 ?
O2 Y1 O4 68.0(2) 3_676 2_756 ?
O2 Y1 O6 75.9(2) 3_676 2_656 ?
O3 Y1 Mo2 163.98(18) 4_576 2_756 ?
O3 Y1 O2 150.6(3) 4_576 3_676 ?
O3 Y1 O4 139.3(2) 4_576 2_756 ?
O3 Y1 O5 76.0(2) 4_576 . ?
O3 Y1 O6 75.1(2) 4_576 2_656 ?
O4 Y1 Mo2 25.21(16) 2_756 2_756 ?
O4 Y1 O6 142.5(2) 2_756 2_656 ?
O5 Y1 Mo2 90.51(17) . 2_756 ?
O5 Y1 O2 131.6(2) . 3_676 ?
O5 Y1 O4 74.6(2) . 2_756 ?
O5 Y1 O6 141.0(2) . 2_656 ?
O6 Y1 Mo2 120.83(15) 2_656 2_756 ?
O7 Y1 Mo2 89.21(18) . 2_756 ?
O7 Y1 O2 83.0(2) . 3_676 ?
O7 Y1 O3 96.1(3) . 4_576 ?
O7 Y1 O4 104.4(2) . 2_756 ?
O7 Y1 O5 77.5(3) . . ?
O7 Y1 O6 80.1(3) . 2_656 ?
O8 Y1 Mo2 96.83(16) 2_656 2_756 ?
O8 Y1 O2 90.1(2) 2_656 3_676 ?
O8 Y1 O3 82.3(2) 2_656 4_576 ?
O8 Y1 O4 87.2(2) 2_656 2_756 ?
O8 Y1 O5 118.1(2) 2_656 . ?
O8 Y1 O6 83.2(2) 2_656 2_656 ?
O8 Y1 O7 163.1(3) 2_656 . ?
Mo2 O1 Mo2 180.0 3_767 . ?
Mo1 O2 Mo2 130.0(3) . 4_475 ?
Mo1 O2 Y1 135.6(4) . 3_676 ?
Y1 O2 Mo2 94.3(2) 3_676 4_475 ?
Mo1 O3 Y1 164.7(4) . 4_575 ?
Mo2 O4 Y1 119.7(3) . 2_746 ?
Mo2 O5 Y1 143.6(4) . . ?
Mo2 O6 Y1 163.5(4) . 2_646 ?
Mo1 O7 Y1 147.8(4) . . ?
Mo1 O8 Y1 144.9(4) . 2_646 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 1.783(7) . ?
Mo1 O3 1.746(6) . ?
Mo1 O7 1.763(7) . ?
Mo1 O8 1.750(6) . ?
Mo2 Y1 3.5377(11) 2_746 ?
Mo2 O1 1.8665(7) . ?
Mo2 O2 2.508(7) 4_676 ?
Mo2 O4 1.735(6) . ?
Mo2 O5 1.737(7) . ?
Mo2 O6 1.735(6) . ?
Y1 O2 2.316(6) 3_676 ?
Y1 O3 2.268(6) 4_576 ?
Y1 O4 2.342(7) 2_756 ?
Y1 O5 2.301(7) . ?
Y1 O6 2.355(7) 2_656 ?
Y1 O7 2.260(6) . ?
Y1 O8 2.247(6) 2_656 ?
