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_7705574
_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'
_chemical_formula_sum            'C30 H46 Br In N4'
_chemical_formula_weight         657.44
_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
;
2020-09-04 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.56(2)
_cell_angle_gamma                90
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_cell_length_c                   26.548(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.3835
_cell_measurement_theta_min      2.194
_cell_volume                     3088.2(9)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_exptl_absorpt_correction_T_min  0.7074
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_exptl_crystal_size_max          0.173
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_refine_diff_density_min         -0.355
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0183P)^2^+0.9468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5173
_reflns_number_total             6337
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           sad_a
_cod_depositor_comments
'Adding full bibliography for 7705574--7705577.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705574
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              85364