Sr3B14O24: A New Borate with [B14O30] Fundamental Building Block and Unwonted 2D Double Layer
Wu, Chengfa; Chen, Zilong; Chen, Jianbang; Yang, Zhihua; Zhang, Fangfang; Shi, Hongsheng; Pan, Shilie; Dalton Transactions  (2021) –; doi:10.1039/D1DT03653J

data_7708990
_publ_section_title
;
 Sr3B14O24: A New Borate with [B14O30] Fundamental Building Block and
 Unwonted 2D Double Layer
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03653J
_journal_year                    2021
_chemical_formula_moiety         'B14 O24 Sr3'
_chemical_formula_sum            'B14 O24 Sr3'
_chemical_formula_weight         798.20
_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'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-03 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.3070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6479(3)
_cell_length_b                   11.6182(5)
_cell_length_c                   21.8990(8)
_cell_measurement_reflns_used    9436
_cell_measurement_temperature    153.0
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.07
_cell_volume                     1688.59(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0988
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20175
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         1.863
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.587
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.1643
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0816 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.2204.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    3.140
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.142
_refine_diff_density_max         1.852
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0535P)^2^+0.8174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2530
_reflns_number_total             3866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03653j2.cif
_cod_data_source_block           0515003
_cod_database_code               7708990
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.343
_shelx_estimated_absorpt_t_min   0.258
_olex2_refinement_description
;
;
_shelx_res_checksum              5877
_olex2_submission_special_instructions 'No special instructions were received'