data_200721d
_audit_creation_date               2020-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.5(Mo8 O30 Y4)'
_chemical_formula_sum              'Mo4 O15 Y2'
_chemical_formula_weight           801.58
_chemical_melting_point            ?
_chemical_oxdiff_formula           YMoO
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'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
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'

_cell_length_a                     6.8217(5)
_cell_length_b                     9.5882(6)
_cell_length_c                     10.5206(8)
_cell_angle_alpha                  90
_cell_angle_beta                   105.445(8)
_cell_angle_gamma                  90
_cell_volume                       663.28(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      2909
_cell_measurement_temperature      373.00(10)
_cell_measurement_theta_max        30.2660
_cell_measurement_theta_min        2.8790
_shelx_estimated_absorpt_T_max     0.790
_shelx_estimated_absorpt_T_min     0.576
_exptl_absorpt_coefficient_mu      12.389
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.08656
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_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      4.014
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_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
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0827
_diffrn_reflns_av_unetI/netI       0.0750
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.995
_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              4694
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.995
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           26.367
_diffrn_reflns_theta_min           2.924
_diffrn_ambient_environment        air
_diffrn_ambient_temperature        373.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -52.00 -26.00   1.00    0.65    --    5.65 -15.00 -52.00   26
  2  ω    -75.00  10.00   1.00    0.65    --   -4.56 -57.00 -90.00   85
  3  ω    -23.00  34.00   1.00    0.65    --    5.65 -99.00   0.00   57
  4  ω     14.00  81.00   1.00    0.65    --    5.65  15.00 117.00   67
;
_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        -0.0465635000
_diffrn_orient_matrix_UB_12        -0.0126924000
_diffrn_orient_matrix_UB_13        0.0516425000
_diffrn_orient_matrix_UB_21        0.0972323000
_diffrn_orient_matrix_UB_22        -0.0082192000
_diffrn_orient_matrix_UB_23        0.0450523000
_diffrn_orient_matrix_UB_31        0.0028739000
_diffrn_orient_matrix_UB_32        0.0724024000
_diffrn_orient_matrix_UB_33        0.0142237000
_diffrn_oxdiff_digest_frames
;
01956a73da26d8e945c6e6ae111eeece0a002351799
;
_diffrn_oxdiff_digest_hkl
;
0196985b2898a45ccb5cf1ba10374375a8904b
;
_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_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
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1207
_reflns_number_total               1349
_reflns_odcompleteness_completeness  99.17
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       26.32
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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      ?
_refine_diff_density_max           1.198
_refine_diff_density_min           -2.402
_refine_diff_density_rms           0.383
_refine_ls_extinction_coef         0.279(10)
_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     1.045
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       98
_refine_ls_number_reflns           1349
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0475
_refine_ls_R_factor_gt             0.0431
_refine_ls_restrained_S_all        1.045
_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)+(0.0574P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1040
_refine_ls_wR_factor_ref           0.1066
_refine_special_details            ?
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
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 0.87857(9) 0.09483(6) 0.84392(6) 0.0137(3) Uani 1 1 d . . . . .
 Mo2 Mo 0.58127(10) 0.75682(6) 0.51106(6) 0.0130(3) Uani 1 1 d . . . . .
 Y1 Y 0.71213(11) 0.47689(7) 0.77678(7) 0.0123(3) Uani 1 1 d . . . . .
 O1 O 0.7440(9) 0.6349(6) 0.6178(6) 0.0195(12) Uani 1 1 d . . . . .
 O2 O 0.3840(10) 0.6689(6) 0.3986(6) 0.0263(14) Uani 1 1 d . . . . .
 O3 O 0.8888(9) 0.2763(6) 0.8537(6) 0.0232(14) Uani 1 1 d . . . . .
 O4 O 0.5214(10) 0.3737(6) 0.8971(6) 0.0256(14) Uani 1 1 d . . . . .
 O5 O 0.6223(9) 0.0564(6) 0.8160(6) 0.0243(13) Uani 1 1 d . . . . .
 O6 O 1.000000 0.000000 1.000000 0.027(2) Uani 1 2 d S T P . .
 O7 O 0.7223(9) 0.8478(6) 0.4210(6) 0.0247(13) Uani 1 1 d . . . . .
 O8 O 1.0544(9) 0.5284(6) 0.7930(6) 0.0241(14) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Y1 3.5463(10) 2_746 ?
 Mo1 O3 1.743(6) . ?
 Mo1 O5 1.734(6) . ?
 Mo1 O6 1.8667(6) . ?
 Mo1 O8 1.744(6) 2_746 ?
 Mo2 O1 1.788(5) . ?
 Mo2 O2 1.753(6) . ?
 Mo2 O4 1.744(6) 2_656 ?
 Mo2 O7 1.752(6) . ?
 Y1 O1 2.310(6) . ?
 Y1 O2 2.268(6) 3_666 ?
 Y1 O3 2.299(6) . ?
 Y1 O4 2.269(6) . ?
 Y1 O5 2.356(6) 2_656 ?
 Y1 O7 2.252(6) 4_576 ?
 Y1 O8 2.348(6) . ?

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 Y1 108.4(2) . 2_746 ?
 O3 Mo1 O6 115.6(2) . . ?
 O3 Mo1 O8 113.5(3) . 2_746 ?
 O5 Mo1 Y1 136.6(2) . 2_746 ?
 O5 Mo1 O3 104.2(3) . . ?
 O5 Mo1 O6 103.7(2) . . ?
 O5 Mo1 O8 104.9(3) . 2_746 ?
 O6 Mo1 Y1 87.27(2) . 2_746 ?
 O8 Mo1 Y1 35.2(2) 2_746 2_746 ?
 O8 Mo1 O6 113.3(2) 2_746 . ?
 O2 Mo2 O1 110.3(3) . . ?
 O4 Mo2 O1 110.2(3) 2_656 . ?
 O4 Mo2 O2 109.5(3) 2_656 . ?
 O4 Mo2 O7 109.8(3) 2_656 . ?
 O7 Mo2 O1 109.1(3) . . ?
 O7 Mo2 O2 107.9(3) . . ?
 O1 Y1 Mo1 45.29(14) . 2_756 ?
 O1 Y1 O5 75.8(2) . 2_656 ?
 O1 Y1 O8 68.3(2) . . ?
 O2 Y1 Mo1 89.42(17) 3_666 2_756 ?
 O2 Y1 O1 83.0(2) 3_666 . ?
 O2 Y1 O3 77.4(2) 3_666 . ?
 O2 Y1 O4 95.8(2) 3_666 . ?
 O2 Y1 O5 79.9(2) 3_666 2_656 ?
 O2 Y1 O8 104.8(2) 3_666 . ?
 O3 Y1 Mo1 90.22(17) . 2_756 ?
 O3 Y1 O1 131.5(2) . . ?
 O3 Y1 O5 140.8(2) . 2_656 ?
 O3 Y1 O8 74.5(2) . . ?
 O4 Y1 Mo1 164.09(16) . 2_756 ?
 O4 Y1 O1 150.3(2) . . ?
 O4 Y1 O3 76.3(2) . . ?
 O4 Y1 O5 74.7(2) . 2_656 ?
 O4 Y1 O8 139.3(2) . . ?
 O5 Y1 Mo1 121.08(15) 2_656 2_756 ?
 O7 Y1 Mo1 96.74(16) 4_576 2_756 ?
 O7 Y1 O1 90.4(2) 4_576 . ?
 O7 Y1 O2 163.3(2) 4_576 3_666 ?
 O7 Y1 O3 117.9(2) 4_576 . ?
 O7 Y1 O4 82.5(2) 4_576 . ?
 O7 Y1 O5 83.7(2) 4_576 2_656 ?
 O7 Y1 O8 86.7(2) 4_576 . ?
 O8 Y1 Mo1 25.35(15) . 2_756 ?
 O8 Y1 O5 142.8(2) . 2_656 ?
 Mo2 O1 Y1 136.2(3) . . ?
 Mo2 O2 Y1 148.1(4) . 3_666 ?
 Mo1 O3 Y1 143.6(3) . . ?
 Mo2 O4 Y1 164.5(4) 2_646 . ?
 Mo1 O5 Y1 163.8(3) . 2_646 ?
 Mo1 O6 Mo1 180.00(5) . 3_757 ?
 Mo2 O7 Y1 144.4(3) . 4_575 ?
 Mo1 O8 Y1 119.4(3) 2_756 . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Y1 Mo1 O3 Y1 119.2(6) 2_746 . . . ?
 Y1 Mo1 O5 Y1 -18.7(15) 2_746 . . 2_646 ?
 O1 Mo2 O2 Y1 -67.6(7) . . . 3_666 ?
 O1 Mo2 O7 Y1 -174.3(5) . . . 4_575 ?
 O2 Mo2 O1 Y1 -64.5(5) . . . . ?
 O2 Mo2 O7 Y1 65.9(6) . . . 4_575 ?
 O3 Mo1 O5 Y1 119.2(12) . . . 2_646 ?
 O4 Mo2 O1 Y1 56.5(5) 2_656 . . . ?
 O4 Mo2 O2 Y1 171.0(6) 2_656 . . 3_666 ?
 O4 Mo2 O7 Y1 -53.4(6) 2_656 . . 4_575 ?
 O5 Mo1 O3 Y1 -31.7(7) . . . . ?
 O6 Mo1 O3 Y1 -144.8(5) . . . . ?
 O6 Mo1 O5 Y1 -119.4(12) . . . 2_646 ?
 O7 Mo2 O1 Y1 177.2(4) . . . . ?
 O7 Mo2 O2 Y1 51.5(7) . . . 3_666 ?
 O8 Mo1 O3 Y1 81.8(6) 2_746 . . . ?
 O8 Mo1 O5 Y1 -0.3(13) 2_746 . . 2_646 ?

_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  6.531
_oxdiff_exptl_absorpt_empirical_full_min  0.430
