Exploring Cu/Al cluster growth and reactivity: from embryonic building blocks to intermetalloid, open-shell superatoms.
Schütz, Max; Gemel, Christian; Muhr, Maximilian; Jandl, Christian; Kahlal, Samia; Saillard, Jean-Yves; Fischer, Roland A.; Chemical science 12 (2021) 6588–6599; doi:10.1039/d1sc00268f

data_1561444
_publ_section_title
;
 Exploring Cu/Al cluster growth and reactivity: from embryonic building
 blocks to intermetalloid, open-shell superatoms.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              6588
_journal_page_last               6599
_journal_paper_doi               10.1039/d1sc00268f
_journal_volume                  12
_journal_year                    2021
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C59 H86 Al4 Cu4'
_chemical_formula_sum            'C59 H86 Al4 Cu4'
_chemical_formula_weight         1157.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.589(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6563(11)
_cell_length_b                   25.306(2)
_cell_length_c                   19.6043(16)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.3495
_cell_measurement_theta_min      2.2301
_cell_volume                     7263.7(10)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2017), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            278735
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.815
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.208
_platon_squeeze_details
;
The unit cell contains 12 disordered molecules of toluene which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         13338
_refine_ls_number_restraints     840
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0718
_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^)+(0.0393P)^2^+40.0730P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                11050
_reflns_number_total             13338
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d1sc00268f2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 1561441--1561444.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1561444
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              87241
_shelx_hkl_checksum              68814
_shelx_fab_checksum              50636