Synthesis and computational aspects of Al(II)-Al(II) and Ga(II)-Ga(II) dihalides based on an amidinate scaffold
Roesky, Herbert W.; Kumar, Arun; Banerjee, Samya; Sharma, Nishant; Nazish, Mohd; Graw, Nico; Herbst-Irmer, Regine; Lourderaj, Upakarasamy; Stalke, Dietmar; Dalton Transactions  (2022) –; doi:10.1039/D2DT00317A

data_7709617
_publ_section_title
;
 Synthesis and computational aspects of Al(II)-Al(II) and Ga(II)-Ga(II)
 dihalides based on an amidinate scaffold
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00317A
_journal_year                    2022
_chemical_formula_moiety         'C62 H78 Al2 I2 N4, 2(C7 H8)'
_chemical_formula_sum            'C76 H94 Al2 I2 N4'
_chemical_formula_weight         1371.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-25 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.825(2)
_cell_length_b                   10.706(2)
_cell_length_c                   22.175(3)
_cell_measurement_reflns_used    9691
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3605
_cell_measurement_theta_min      2.229
_cell_volume                     3512.8(9)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46646
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_min         1.376
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.4296
_exptl_absorpt_correction_T_min  0.3390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.721
_exptl_crystal_size_mid          0.714
_exptl_crystal_size_min          0.216
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+2.7767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6828
_reflns_number_total             7180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00317a2.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709617
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.543
_shelx_estimated_absorpt_t_max   0.819
_shelx_res_checksum              98767