[Ba13Sb36Cl34O54]8-: High-nuclearity cluster for the assembly of nanocluster-based compounds
Wu, Zhao-Feng; Hu, Bing; Fu, Zhi-hua; Wang, Hao; Xu, Gang; Gong, Liaokuo; Zou, Guo-Dong; Huang, Xiao-ying; Li, Jing; Chemical Communications  (2019) –; doi:10.1039/C9CC02145K

data_7123560
_publ_section_title
;
 [Ba13Sb36Cl34O54]8-: High-nuclearity cluster for the assembly of
 nanocluster-based compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02145K
_journal_year                    2019
_chemical_formula_moiety         Ba13Sb36Cl34O54(H2O)16(C6H7N)2(C6H8N)8
_chemical_formula_sum            'C60 H110 Ba13 Cl34 N10 O70 Sb36'
_chemical_formula_weight         9465.29
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-09-28 deposited with the CCDC.    2019-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   23.1283(10)
_cell_length_b                   23.1283(10)
_cell_length_c                   30.459(2)
_cell_measurement_reflns_used    3775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9701
_cell_measurement_theta_min      3.4886
_cell_volume                     14110.2(13)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            11417
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.034
_diffrn_reflns_theta_min         3.496
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.342
_exptl_crystal_description       block
_exptl_crystal_F_000             12726
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.017
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         6959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0388P)^2^+1070.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4089
_reflns_number_total             6959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02145k2.cif
_cod_data_source_block           x_sq
_cod_original_cell_volume        14110.3(16)
_cod_database_code               7123560
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              97005
_shelx_fab_checksum              37898