Discovery of SrZn2B6O12 with an unprecedented quadruple-layered configuration
Long, Xiangyu; Lv, Yan; Wu, Xueyan; New Journal of Chemistry 47 (2023) 6041–6044; doi:10.1039/D3NJ00611E

data_7062379
_publ_section_title
;
 Discovery of SrZn2B6O12 with an unprecedented quadruple-layered
 configuration
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6041
_journal_page_last               6044
_journal_paper_doi               10.1039/D3NJ00611E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'B6 O12 Sr Zn2'
_chemical_formula_sum            'B6 O12 Sr Zn2'
_chemical_formula_weight         475.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-12-22 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                79.290(2)
_cell_angle_beta                 83.151(2)
_cell_angle_gamma                61.048(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5206(4)
_cell_length_b                   6.5408(4)
_cell_length_c                   11.4026(7)
_cell_measurement_reflns_used    2811
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.57
_cell_volume                     417.89(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5598
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         1.819
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.132
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5608
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0829 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.7522.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    3.777
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.0067(14)
_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   1.104
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0253P)^2^+1.3512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1608
_reflns_number_total             1907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00611e2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7062379.cif.'
_cod_database_code               7062379
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
;
_shelx_res_checksum              32750
_olex2_submission_special_instructions 'No special instructions were received'