Ba5Y12Zn[O(SiO4)]8: a novel non-centrosymmetric silicate with a short ultraviolet cut-off edge featuring [ZnSi4O16] and [SiO4] units
Ababaikeri, Aihaimaitijiang; Pan, Xueting; Tuniyazi, Gulimeikereyi; Jiang, Xiangzhan; Zhang, Yanhui; Malik, Dilnur; New Journal of Chemistry 48 (2024) 3594–3602; doi:10.1039/D3NJ04480G

data_7063074
_publ_section_title
;
 Ba5Y12Zn[O(SiO4)]8: a novel non-centrosymmetric silicate with a short
 ultraviolet cut-off edge featuring [ZnSi4O16] and [SiO4] units
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3594
_journal_page_last               3602
_journal_paper_doi               10.1039/D3NJ04480G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'Ba5 O40 Si8 Y12 Zn'
_chemical_formula_weight         2683.71
_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_audit_block_doi                 10.25505/fiz.icsd.cc2fz7xl
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-05-16 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.7014(6)
_cell_length_b                   18.7014(6)
_cell_length_c                   5.3640(2)
_cell_measurement_reflns_used    5747
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.95
_cell_volume                     1876.02(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.0720
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            12254
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         1.540
_exptl_absorpt_coefficient_mu    24.466
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Face-index
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    4.751
_exptl_crystal_description       Block
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   0.18676
_exptl_transmission_factor_min   0.07851
_refine_diff_density_max         2.237
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.183
_refine_ls_abs_structure_details
;
 Flack x determined using 430 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(6)
_refine_ls_extinction_coef       0.00075(8)
_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   1.013
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0197P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0471
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1081
_reflns_number_total             1122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04480g2.cif
_cod_data_source_block           BaYZnSiO
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1876.02(14)
_cod_database_code               7063074
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.0400
_shelx_estimated_absorpt_t_max   0.5285
_shelx_res_checksum              48141