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_1548077
_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
;
3(C18 H36 K N2 O6), (As4 Ge6 Ta), 2(C7 H8)
;
_chemical_formula_sum            'C68 H124 As4 Ge6 K3 N6 O18 Ta'
_chemical_formula_weight         2347.19
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.4890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7543(2)
_cell_length_b                   28.6077(5)
_cell_length_c                   22.9845(4)
_cell_measurement_reflns_used    82726
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      1.42
_cell_volume                     9035.4(3)
_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 1.000
_diffrn_measured_fraction_theta_max 0.991
_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  0.0704
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            148425
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.804
_diffrn_reflns_theta_min         1.424
_exptl_absorpt_coefficient_mu    4.829
_exptl_absorpt_correction_T_max  0.488
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Coppens et al. (1965)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       plate
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         19185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13496
_reflns_number_total             19185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms10480-s4.cif
_cod_data_source_block           shelx-3
_cod_database_code               1548077
_shelxl_version_number           2013-4
_shelx_res_checksum              27841
_shelx_hkl_checksum              13729