A combinatorial coordination-modulated approach to all-hydrocarbon-ligated intermetallic clusters
Heiß, Patricia; Hornung, Julius; Gemel, Christian; Fischer, Roland A.; Chemical Communications  (2022) –; doi:10.1039/D2CC00396A

data_7129847
_publ_section_title
;
 A combinatorial coordination-modulated approach to
 all-hydrocarbon-ligated intermetallic clusters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00396A
_journal_year                    2022
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(C52 H45 Al Ni), C14 H10'
_chemical_formula_sum            'C118 H100 Al2 Ni2'
_chemical_formula_weight         1689.32
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-02-17 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.807(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.305(4)
_cell_length_b                   15.217(4)
_cell_length_c                   21.403(7)
_cell_measurement_reflns_used    9084
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.2288
_cell_measurement_theta_min      2.3844
_cell_volume                     4483(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.993
_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_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16085
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.7303
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.102(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         16085
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0439P)^2^+2.0046P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                14960
_reflns_number_total             16085
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d2cc00396a2.cif
_cod_data_source_block           heipa30_0m_5_tw
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7129847
_shelx_res_checksum              82728
_shelx_hkl_checksum              39325