Assembly of High-Nuclearity Sn26, Sn34-Oxo Clusters: Solvent Strategy and Inorganic Sn Incorporation
Zhu, Yu; Zhang, Lei; Zhang, Jian; Chemical Science  (2019) –; doi:10.1039/C9SC02503K

data_1552183
_publ_section_title
;
 Assembly of High-Nuclearity Sn26, Sn34-Oxo Clusters: Solvent Strategy and
 Inorganic Sn Incorporation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02503K
_journal_year                    2019
_chemical_formula_sum            'C158 H340 Cl12 N8 O92 Sn30'
_chemical_formula_weight         7810.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-01 deposited with the CCDC.    2019-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                87.755(8)
_cell_angle_beta                 84.536(9)
_cell_angle_gamma                65.502(6)
_cell_formula_units_Z            1
_cell_length_a                   16.627(3)
_cell_length_b                   19.217(4)
_cell_length_c                   24.646(6)
_cell_measurement_reflns_used    17238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3392
_cell_measurement_theta_min      2.0276
_cell_volume                     7133(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  MM007-Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55917
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.299
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    2.756
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         3.044
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1631
_refine_ls_number_reflns         30324
_refine_ls_number_restraints     2090
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+90.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20980
_reflns_number_total             30324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc02503k2.cif
_cod_data_source_block           x_sq_CCDC1
_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 
;
_cod_database_code               1552183
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              29986
_shelx_fab_checksum              61837