Pushing up the Size Limit of Metal Chalcogenide Supertetrahedral Nanocluster
Xu, Xiaofan; Wang, Wei; Liu, Dongliang; Hu, Dandan; Wu, Tao; Bu, Xianhui; Feng, Pingyun; Journal of the American Chemical Society  (2018) –; doi:10.1021/jacs.7b12092

data_4127044
_publ_section_title
;
 Pushing up the Size Limit of Metal Chalcogenide Supertetrahedral
 Nanocluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b12092
_journal_year                    2018
_chemical_formula_moiety         'In16 S33 Zn4'
_chemical_formula_sum            'In16 S33 Zn4'
_chemical_formula_weight         3156.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.650(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.736(4)
_cell_length_b                   26.149(4)
_cell_length_c                   26.677(4)
_cell_measurement_reflns_used    34215
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      41.538
_cell_measurement_theta_min      4.646
_cell_volume                     16443(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Photon II CPAD diffractometer'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_number            17268
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        20.896
_diffrn_reflns_theta_max         20.896
_diffrn_reflns_theta_min         2.235
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5311
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             5728.0
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         17268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0579
_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^)+(0.1019P)^2^+21.8297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11123
_reflns_number_total             17268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b12092_si_002.cif
_cod_data_source_block           OCF-99
_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/ACS/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_original_cell_volume        16442(5)
_cod_database_code               4127044
_shelx_shelxl_version_number     2014/7