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_1561443
_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         'C60 H90 Al6 Cu7.33'
_chemical_formula_sum            'C60 H90 Al6 Cu7.33'
_chemical_formula_weight         1438.89
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.7410(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9999(9)
_cell_length_b                   17.2545(13)
_cell_length_c                   16.5285(17)
_cell_measurement_reflns_used    9315
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.0408
_cell_measurement_theta_min      2.3607
_cell_volume                     3673.7(5)
_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
'SHELXL2014 (Sheldrick, 2014), 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 0.999
_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         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46509
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1481
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.048
_platon_squeeze_details
;
The unit cell contains 6 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         0.617
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.1153P)^2^+11.7659P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.1974
_reflns_number_gt                3002
_reflns_number_total             3607
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d1sc00268f2.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 1561441--1561444.cif.'
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               1561443
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              23682
_shelx_hkl_checksum              685
_shelx_fab_checksum              2513