Crystal growth and negative thermal expansion properties of a Y2Mo4O15 single crystal
Rong, Wanling; Liu, Fuan; Wang, Xiangmei; Sun, Youxuan; Gao, Zeliang; Tao, Xutang; RSC Advances 13 (2023) 13006–13013; doi:10.1039/D3RA01320K

data_7246676
_publ_section_title
;
 Crystal growth and negative thermal expansion properties of a Y2Mo4O15
 single crystal
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              13006
_journal_page_last               13013
_journal_paper_doi               10.1039/D3RA01320K
_journal_volume                  13
_journal_year                    2023
_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'
_audit_creation_date             2020-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.445(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8217(5)
_cell_length_b                   9.5882(6)
_cell_length_c                   10.5206(8)
_cell_measurement_reflns_used    2909
_cell_measurement_temperature    373.00(10)
_cell_measurement_theta_max      30.2660
_cell_measurement_theta_min      2.8790
_cell_volume                     663.28(9)
_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)'
_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  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -52.00 -26.00   1.00    0.65    --    5.65 -15.00 -52.00   26
  2  \w    -75.00  10.00   1.00    0.65    --   -4.56 -57.00 -90.00   85
  3  \w    -23.00  34.00   1.00    0.65    --    5.65 -99.00   0.00   57
  4  \w     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       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0465635000
_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_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  0.0827
_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_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    12.389
_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_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_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         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+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_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_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0574P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1207
_reflns_number_total             1349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra01320k4.cif
_cod_data_source_block           200721d
_cod_original_cell_volume        663.28(8)
_cod_database_code               7246676
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         YMoO
_shelx_estimated_absorpt_t_max   0.790
_shelx_estimated_absorpt_t_min   0.576
_diffrn_oxdiff_digest_frames
;
01956a73da26d8e945c6e6ae111eeece0a002351799
;
_diffrn_oxdiff_digest_hkl
;
0196985b2898a45ccb5cf1ba10374375a8904b
;
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_shelx_res_checksum              94699
_shelx_hkl_checksum              20053
_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