Normal and abnormal NHC coordination in cationic hydride iodide complexes of aluminium.
Trose, Michael; Burnett, Stuart; Bonyhady, Simon J.; Jones, Cameron; Cordes, David B.; Slawin, Alexandra M. Z.; Stasch, Andreas; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10281–10287; doi:10.1039/c8dt01798k

data_7046996
_publ_section_title
;
 Normal and abnormal NHC coordination in cationic hydride iodide complexes
 of aluminium.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10281
_journal_page_last               10287
_journal_paper_doi               10.1039/c8dt01798k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C54 H73 Al I N4, C6 H6, I'
_chemical_formula_sum            'C60 H79 Al I2 N4'
_chemical_formula_weight         1137.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-01-17
_audit_creation_method           'by CrystalStructure 4.2'
_audit_update_record
;
2018-04-30 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                110.305(17)
_cell_angle_beta                 93.09(2)
_cell_angle_gamma                92.671(18)
_cell_formula_units_Z            2
_cell_length_a                   10.563(3)
_cell_length_b                   14.900(4)
_cell_length_c                   19.515(5)
_cell_measurement_reflns_used    2864
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.20
_cell_volume                     2869.4(14)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33057
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.422
_diffrn_reflns_theta_min         2.127
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1172.00
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.45
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10341
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.1093
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1057P)^2^+46.1489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2715
_refine_ls_wR_factor_ref         0.3086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5711
_reflns_number_total             10341
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8dt01798k2.cif
_cod_data_source_block           cmpd_10
_cod_depositor_comments
'Adding full bibliography for 7046996--7046999.cif.'
_cod_database_code               7046996
_shelx_res_checksum              64230