Growth of 60 mm-diameter Yb:CNGG single crystals with disordered coordination structure for high-energy laser systems
Li, Xiaoheng; Lu, Dazhi; Wang, Shuxian; Wu, Kui; Yu, Haohai; Li, Jing; Zhang, Huaijin; CrystEngComm 26 (2024) 697–703; doi:10.1039/D3CE01151H

data_7247967
_publ_section_title
;
 Growth of 60 mm-diameter Yb:CNGG single crystals with disordered
 coordination structure for high-energy laser systems
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              697
_journal_page_last               703
_journal_paper_doi               10.1039/D3CE01151H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'Ca2.855 Ga3.045 Nb1.665 O12 Yb0.0325'
_chemical_formula_weight         679.03
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_atom_sites_solution_hydrogens   none
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-18 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.49450(10)
_cell_length_b                   12.49450(10)
_cell_length_c                   12.49450(10)
_cell_measurement_reflns_used    1594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.99
_cell_volume                     1950.55(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2751
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.411
_diffrn_reflns_theta_min         3.995
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    12.083
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.624
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.4859
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0019(3)
_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   1.046
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0178
_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^)+(0.0270P)^2^+10.7503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                180
_reflns_number_total             189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01151h2.cif
_cod_data_source_block           234234324
_cod_depositor_comments          'Adding full bibliography for 7247967.cif.'
_cod_original_cell_volume        1950.55(5)
_cod_database_code               7247967
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.4859
_shelx_estimated_absorpt_t_max   0.7455
_shelx_res_checksum              58904