Synthesis, crystal structure and theoretical calculations of two rare-earth borates with DUV cut-off edges
Ma, Qin; Tong, Tinghao; Su, Zhi; New Journal of Chemistry 45 (2021) 4823–4827; doi:10.1039/D0NJ05763K

data_7060355
_publ_section_title
;
 Synthesis, crystal structure and theoretical calculations of two
 rare-earth borates with DUV cut-off edges
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4823
_journal_page_last               4827
_journal_paper_doi               10.1039/D0NJ05763K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'B5 Gd O10 Zn'
_chemical_formula_weight         436.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-12-15 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.3980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5905(2)
_cell_length_b                   7.5936(2)
_cell_length_c                   9.3872(2)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.12
_cell_volume                     611.28(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11188
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         3.124
_exptl_absorpt_coefficient_mu    14.735
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-index
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.745
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.3826
_exptl_transmission_factor_min   0.1828
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0166(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0124
_refine_ls_R_factor_gt           0.0121
_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^)+(0.0095P)^2^+0.8058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0300
_refine_ls_wR_factor_ref         0.0301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1372
_reflns_number_total             1399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05763k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7060355--7060356.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060355
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              1044