Crystal Growth of the R2SiO5 Compounds (R = Dy, Ho, and Er) by the Floating Zone Method Using a Laser-Diode-Heated Furnace
Ciomaga Hatnean, Vasile Cristian; Pui, Aurel; Simonov, Arkadiy; Ciomaga Hatnean, Monica; Crystals 13 (2023) 1687–; doi:10.3390/cryst13121687

data_1570568
_publ_section_title
;
 Crystal Growth of the R2SiO5 Compounds (R = Dy, Ho, and Er) by the
 Floating Zone Method Using a Laser-Diode-Heated Furnace
;
_journal_issue                   12
_journal_name_full               Crystals
_journal_page_first              1687
_journal_paper_doi               10.3390/cryst13121687
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'Dy2 O5 Si'
_chemical_formula_sum            'Dy2 O5 Si'
_chemical_formula_weight         433.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2023-12-07
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Olex2 1.3
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_cell_length_b                   6.74981(13)
_cell_length_c                   12.5396(3)
_cell_measurement_reflns_used    8942
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5713
_cell_measurement_theta_min      4.5940
_cell_volume                     863.89(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.1188
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details
;
  1 omega  -32.00   61.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.9235   57.0000  120.0000 93

  2 omega  -59.00   11.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.9235  -57.0000 -180.0000 70

  3 omega  -76.00   14.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.9235  -57.0000  -30.0000 90

  4 omega  -25.00   45.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -        6.0485  -99.0000  -90.0000 70

  5 omega  -25.00   45.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -        6.0485  -99.0000   30.0000 70

  6 omega  -18.00   75.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -        6.0485   57.0000   90.0000 93

  7 omega  -25.00   45.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -        6.0485  -99.0000  120.0000 70

  8 omega  -18.00   75.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -        6.0485   57.0000 -150.0000 93

  9 omega  -32.00   61.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.9235   57.0000  -60.0000 93

 10 omega  -25.00   45.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -        6.0485  -99.0000 -150.0000 70

 11 omega  -31.00   63.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.9235   38.0000   60.0000 94

 12 omega  -25.00   13.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.9235  -99.0000 -150.0000 38

 13 omega  -25.00   31.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.9235  -99.0000  -90.0000 56
;
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0547478000
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_diffrn_orient_matrix_UB_13      0.0420854000
_diffrn_orient_matrix_UB_21      -0.0233949000
_diffrn_orient_matrix_UB_22      0.0987141000
_diffrn_orient_matrix_UB_23      -0.0005883000
_diffrn_orient_matrix_UB_31      -0.0358418000
_diffrn_orient_matrix_UB_32      -0.0254501000
_diffrn_orient_matrix_UB_33      0.0398913000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14350
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.637
_diffrn_reflns_theta_min         4.603
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    34.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    6.660
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_preparation       'Broken piece'
_exptl_crystal_recrystallization_method 'Laser-heated floating zone furnace'
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.826
_refine_diff_density_min         -2.336
_refine_diff_density_rms         0.447
_refine_ls_extinction_coef       0.00040(5)
_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   1.168
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+20.4173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0603
_reflns_Friedel_coverage         0.000
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_reflns_Friedel_fraction_max     .
_reflns_number_gt                1016
_reflns_number_total             1152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Dy2SiO5_24042023.cif
_cod_data_source_block           dy2sio5_24042023
_cod_database_code               1570568
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Dy2 Si O5'
_cell_oxdiff_angle_alpha         90.005(3)
_cell_oxdiff_angle_beta          102.731(3)
_cell_oxdiff_angle_gamma         89.996(3)
_cell_oxdiff_length_a            10.4640(3)
_cell_oxdiff_length_b            6.7497(2)
_cell_oxdiff_length_c            12.5397(4)
_cell_oxdiff_measurement_reflns_used 8944
_cell_oxdiff_volume              863.89(5)
_shelx_estimated_absorpt_t_max   0.339
_shelx_estimated_absorpt_t_min   0.339
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_shelx_res_checksum              71680
_shelx_hkl_checksum              11360
_olex2_exptl_crystal_mounting_method 'Mitegen loop in oil'
_olex2_submission_special_instructions 'No special instructions were received'