Sr<sub>5</sub>TeO<sub>2</sub>(BO<sub>3</sub>)<sub>4</sub> and NaSr<sub>5</sub>(BO<sub>3</sub>)(SiO<sub>4</sub>)<sub>2</sub>: two inorganic metal borate derivatives with diverse zero dimensional anions.
Tang, Ruling; Hu, Chunli; Feng, Jianghe; Fang, Zhi; Chen, Yan; Kong, Fang; Mao, Jianggao; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3743–3749; doi:10.1039/c9dt03839f

data_7701445
_publ_section_title
;
 Sr<sub>5</sub>TeO<sub>2</sub>(BO<sub>3</sub>)<sub>4</sub> and
 NaSr<sub>5</sub>(BO<sub>3</sub>)(SiO<sub>4</sub>)<sub>2</sub>: two
 inorganic metal borate derivatives with diverse zero dimensional anions.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3743
_journal_page_last               3749
_journal_paper_doi               10.1039/c9dt03839f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'B Na O11 Si2 Sr5'
_chemical_formula_weight         704.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-02-22 deposited with the CCDC.    2019-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.897(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.670(4)
_cell_length_b                   7.1244(16)
_cell_length_c                   10.897(3)
_cell_measurement_reflns_used    4482
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.1947
_cell_measurement_theta_min      1.9032
_cell_volume                     1118.4(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12730
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.284
_diffrn_reflns_theta_min         2.828
_exptl_absorpt_coefficient_mu    23.999
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7165
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.182
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       0.00412(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0110P)^2^+6.2826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3652
_reflns_number_total             4030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03839f2.cif
_cod_data_source_block           A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7701445--7701446.cif.

2023-11-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'B4 Na4 O44 Si8 Sr20'
_cod_original_formula_weight         2816.32
_cod_original_formula_units_Z            1
_cod_database_code               7701445
_shelxl_version_number           2014-3
_shelx_res_checksum              29717