Largest discrete supertetrahedral clusters synthesized in ionic liquids
Xiong, Wei-Wei; Li, Jian-Rong; Hu, Bing; Tan, Bin; Li, Ren-Fu; Huang, Xiao-Ying; Chemical Science 3 (2012) 1200–; doi:10.1039/c2sc00824f

data_1515034
_publ_section_title
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 Largest discrete supertetrahedral clusters synthesized in ionic liquids
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_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1200
_journal_paper_doi               10.1039/c2sc00824f
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'Cu5 Ga30 S56, C90 H186 N23'
_chemical_formula_sum            'C90 H186 Cu5 Ga30 N23 S56'
_chemical_formula_weight         5795.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   23.018(3)
_cell_length_b                   23.018(3)
_cell_length_c                   42.321(7)
_cell_measurement_reflns_used    48648
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4160
_cell_measurement_theta_min      2.8699
_cell_volume                     19419(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            150629
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    5.259
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            'Light green'
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             11432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         14865
_refine_ls_number_restraints     554
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+170.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                12988
_reflns_number_total             14865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc00824f.txt
_cod_data_source_block           compound-2-WX7-48B
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
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_cod_original_cell_volume        19418(5)
_cod_database_code               1515034