Crystal structure, theoretical studies and luminescent properties of a new borate Na<sub>3</sub>GdB<sub>8</sub>O<sub>15</sub> with one-dimensional broad-banded anionic framework.
Zhao, Dan; Li, Ya-Nan; Fan, Yan-Ping; Liu, Bao-Zhong; Zhang, Shi-Rui; Zhang, Rui-Juan; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13167–13175; doi:10.1039/d0dt02586k

data_7705346
_publ_section_title
;
 Crystal structure, theoretical studies and luminescent properties of a
 new borate Na<sub>3</sub>GdB<sub>8</sub>O<sub>15</sub> with
 one-dimensional broad-banded anionic framework.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13167
_journal_page_last               13175
_journal_paper_doi               10.1039/d0dt02586k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'B8 Gd Na3 O15'
_chemical_formula_weight         552.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-04 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.5190(10)
_cell_angle_beta                 100.6450(10)
_cell_angle_gamma                113.5230(10)
_cell_formula_units_Z            2
_cell_length_a                   6.2746(4)
_cell_length_b                   7.5373(5)
_cell_length_c                   13.4783(8)
_cell_measurement_reflns_used    359
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.06
_cell_volume                     571.98(6)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'SMART Apex2 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'SHELXL (Sheldrick, 2016)'
_computing_publication_material  'SHELXTL (Sheldrick, 206)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7280
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         2.960
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.010
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.209
_exptl_crystal_description       prism
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0059(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   1.061
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+0.7729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2633
_reflns_number_total             2807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02586k2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7705346.cif.'
_cod_database_code               7705346
_publcif_datablock.id            {f6361865-f3f6-4218-9c14-cd7b0ca0052a}
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.379
_shelx_estimated_absorpt_t_max   0.753
_shelx_res_checksum              25492
_publcif_funding_html
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