Coassembly between the largest and smallest metal chalcogenide supertetrahedral clusters.
Wang, Le; Wu, Tao; Bu, Xianhui; Zhao, Xiang; Zuo, Fan; Feng, Pingyun; Inorganic chemistry 52 (2013) 2259–2261; doi:10.1021/ic301965w

data_4338357
_publ_section_title
;
 Coassembly between the largest and smallest metal chalcogenide
 supertetrahedral clusters.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2259
_journal_page_last               2261
_journal_paper_doi               10.1021/ic301965w
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'Cu Ge0.42 In37.58 S63, C13 H26 N2'
_chemical_formula_sum            'C13 H26 Cu Ge0.42 In37.58 N2 S63'
_chemical_formula_weight         6639.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.2110(10)
_cell_angle_beta                 68.9800(10)
_cell_angle_gamma                64.4720(10)
_cell_formula_units_Z            2
_cell_length_a                   21.3738(4)
_cell_length_b                   23.9400(5)
_cell_length_c                   29.1969(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      1
_cell_volume                     12380.5(4)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX II diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.1597
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55696
_diffrn_reflns_theta_full        22.76
_diffrn_reflns_theta_max         22.76
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    4.096
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             6019.7
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.961
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         32773
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      0.741
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1757
_reflns_number_gt                9353
_reflns_number_total             33457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301965w_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'C13 H26 Cu Ge0.42 In37.58 N2 S63 '
_cod_database_code               4338357
_exptl_crystal_f_000'            5982.30