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_1570570
_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         'Er2 O5 Si'
_chemical_formula_sum            'Er2 O5 Si'
_chemical_formula_weight         442.61
_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
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.533(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.3690(3)
_cell_length_b                   6.7028(2)
_cell_length_c                   12.4640(3)
_cell_measurement_reflns_used    5308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4283
_cell_measurement_theta_min      4.6372
_cell_volume                     845.62(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1188
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details
;
 1 omega -16.00 74.00 1.0000 105.0000
omega____ theta____ kappa____ phi______ frames
 - 6.0485 57.0000 120.0000 90

 2 omega -63.00 30.00 1.0000 105.0000
omega____ theta____ kappa____ phi______ frames
 - 6.0485 -57.0000 -30.0000 93

 3 omega -59.00 13.00 1.0000 105.0000
omega____ theta____ kappa____ phi______ frames
 - -7.9235 -42.0000 162.0000 72

 4 omega -25.00 45.00 1.0000 105.0000
omega____ theta____ kappa____ phi______ frames
 - 6.0485 -99.0000 -90.0000 70

 5 omega -24.00 78.00 1.0000 105.0000
omega____ theta____ kappa____ phi______ frames
 - 6.0485 77.0000 -30.0000 102

 6 omega -65.00 29.00 1.0000 105.0000
omega____ theta____ kappa____ phi______ frames
 - 6.0485 -38.0000 30.0000 94

 7 omega -25.00 13.00 1.0000 105.0000
omega____ theta____ kappa____ phi______ frames
 - 6.0485 -99.0000 -180.0000 38

 8 omega -25.00 45.00 1.0000 105.0000
omega____ theta____ kappa____ phi______ frames
 - 6.0485 -99.0000 150.0000 70
;
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0273905000
_diffrn_orient_matrix_UB_12      0.0952383000
_diffrn_orient_matrix_UB_13      -0.0159383000
_diffrn_orient_matrix_UB_21      -0.0526952000
_diffrn_orient_matrix_UB_22      -0.0202289000
_diffrn_orient_matrix_UB_23      0.0263836000
_diffrn_orient_matrix_UB_31      0.0372017000
_diffrn_orient_matrix_UB_32      0.0414369000
_diffrn_orient_matrix_UB_33      0.0494861000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.929
_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            8808
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.494
_diffrn_reflns_theta_min         4.647
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    39.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38068
_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            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    6.953
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_recrystallization_method 'Laser-heating floating zone furnace'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.271
_refine_diff_density_min         -2.255
_refine_diff_density_rms         0.532
_refine_ls_extinction_coef       0.00026(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   1.180
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0298P)^2^+18.8645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                955
_reflns_number_total             1092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Er2SiO5_15032023.cif
_cod_data_source_block           er2sio5_15032023
_cod_database_code               1570570
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Er2 Si O5'
_shelx_estimated_absorpt_t_max   0.505
_shelx_estimated_absorpt_t_min   0.200
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_shelx_res_checksum              2727
_shelx_hkl_checksum              43349
_olex2_exptl_crystal_mounting_method 'Mitegen loop in Cargille oil'
_olex2_submission_special_instructions 'No special instructions were received'