Amidinate based indium(III) monohalides and β-diketiminate stabilized In(II)-In(II) bond: synthesis, crystal structure, and computational study.
Banerjee, Samya; Dutta, Sayan; Sarkar, Samir Kumar; Graw, Nico; Herbst-Irmer, Regine; Koley, Debasis; Stalke, Dietmar; Roesky, Herbert W.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14231–14236; doi:10.1039/d0dt03161e

data_7705576
_publ_section_title
;
 Amidinate based indium(III) monohalides and \b-diketiminate stabilized
 In(II)-In(II) bond: synthesis, crystal structure, and computational
 study.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14231
_journal_page_last               14236
_journal_paper_doi               10.1039/d0dt03161e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H46 Br In N4, 0.5 (C7 H8)'
_chemical_formula_sum            'C33.5 H50 Br In N4'
_chemical_formula_weight         703.50
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-04 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.32(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.763(2)
_cell_length_b                   21.991(3)
_cell_length_c                   15.761(2)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.2605
_cell_volume                     3374.2(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'
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_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  0.0308
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74445
_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         27.497
_diffrn_reflns_theta_min         1.593
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7762
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+1.3231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7057
_reflns_number_total             7762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03161e2.cif
_cod_data_source_block           sad
_cod_depositor_comments
'Adding full bibliography for 7705574--7705577.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C33.50 H50 Br In N4'
_cod_database_code               7705576
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.535
_shelx_estimated_absorpt_t_max   0.792
_shelx_res_checksum              2827