Counterion-induced crystallization of intermetalloid Matryoshka clusters [Sb@Pd12@Sb20](3-,4).
Li, Zhenyu; Ruan, Huapeng; Wang, Lulu; Liu, Caiping; Xu, Li; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3453–3456; doi:10.1039/c7dt00342k

data_7042040
_publ_section_title
;
 Counterion-induced crystallization of intermetalloid Matryoshka clusters
 [Sb@Pd12@Sb20](3-,4).
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3453
_journal_page_last               3456
_journal_paper_doi               10.1039/c7dt00342k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C54 H108 K3 N6 O18 Pd12 Sb21'
_chemical_formula_weight         5080.31
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-19 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.635(6)
_cell_length_b                   23.635(6)
_cell_length_c                   34.987(13)
_cell_measurement_reflns_used    12857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5554
_cell_measurement_theta_min      2.0733
_cell_volume                     16926(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            32004
_diffrn_reflns_theta_full        24.25
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    6.943
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7477
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             13788
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_platon_squeeze_details
;
;
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2978
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+327.8439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                2898
_reflns_number_total             2978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00342k2.cif
_cod_data_source_block           a-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7042040--7042041.cif.
;
_cod_original_cell_volume        16927(9)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7042040