Trapping an unusual pentacoordinate carbon atom in a neutral trialuminum complex.
Villegas-Escobar, Nery; Martínez, Javier; Matute, Ricardo A.; Saltarini, Sebastián; Daniliuc, Constantin G.; Gade, Lutz H.; Rojas, René S; Chemical communications (Cambridge, England) 57 (2021) 10327–10330; doi:10.1039/d1cc04265c

data_7128922
_publ_section_title
;
 Trapping an unusual pentacoordinate carbon atom in a neutral trialuminum
 complex.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10327
_journal_page_last               10330
_journal_paper_doi               10.1039/d1cc04265c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C37 H49 Al3 Cl2 N4'
_chemical_formula_weight         701.64
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2021-04-01 deposited with the CCDC.	2021-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.4670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7351(2)
_cell_length_b                   34.9337(7)
_cell_length_c                   11.2629(2)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    102.(2)
_cell_measurement_theta_max      68.2847
_cell_measurement_theta_min      4.1412
_cell_volume                     3812.90(13)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      102.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            54025
_diffrn_reflns_theta_full        68.32
_diffrn_reflns_theta_max         68.32
_diffrn_reflns_theta_min         2.53
_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6967
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0458P)^2^+2.8523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                6118
_reflns_number_total             6967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04265c3.cif
_cod_data_source_block           dan9632
_cod_depositor_comments          'Adding full bibliography for 7128922.cif.'
_cod_database_code               7128922
_shelx_res_checksum              49661