Understanding of multimetallic cluster growth
Stefan Mitzinger; Lies Broeckaert; Werner Massa; Florian Weigend; Stefanie Dehnen; Nature Communications 7 (2016) 10480–; doi:10.1038/ncomms10480

data_1548078
_publ_section_title
;
 Understanding of multimetallic cluster growth
;
_journal_name_full               'Nature Communications'
_journal_page_first              10480
_journal_paper_doi               10.1038/ncomms10480
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety
;
5(C18 H36 K N2 O6), C20 H44 K N4 O6, 1.21(Ge8 As4 Ta), 
0.79(Ge8 As6 Ta), C2 H8 N2'
;
_chemical_formula_sum            'C56 H116 As4.79 Ge8 K3 N8 O18 Ta'
_chemical_formula_weight         2427.40
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.960(3)
_cell_angle_beta                 94.036(3)
_cell_angle_gamma                91.402(3)
_cell_formula_units_Z            4
_cell_length_a                   16.6082(5)
_cell_length_b                   22.6960(8)
_cell_length_c                   23.9068(8)
_cell_measurement_reflns_used    39700
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      1.23
_cell_volume                     8951.2(5)
_computing_cell_refinement       'XAREA 1.66 (Stoe 2013)'
_computing_data_collection       'XAREA 1.66 (Stoe 2013)'
_computing_data_reduction        'XAREA 1.66 (Stoe 2013)'
_computing_molecular_graphics    'DIAMOND 3.2i (Brandenburg 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'IPDS2 (Stoe)'
_diffrn_measurement_method       omega-scans
_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  0.0568
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            64236
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.546
_exptl_absorpt_coefficient_mu    5.819
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Coppens et al. (1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_description       block
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.30
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_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.381
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1597
_refine_ls_number_reflns         31253
_refine_ls_number_restraints     580
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0735
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1973
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16662
_reflns_number_total             31253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms10480-s5.cif
_cod_data_source_block           shelx-4
_cod_database_code               1548078
_shelxl_version_number           2013-4
_shelx_res_checksum              43282
_shelx_hkl_checksum              43894