Indium(iii)/2-benzoylpyridine chemistry: interesting indium(iii) bromide-assisted transformations of the ligand
Stamou, Christina; Lada, Zoi G.; Chasapis, Christos T.; Papaioannou, Dionissios; Dechambenoit, Pierre; Perlepes, Spyros P.; Dalton Transactions  (2022) –; doi:10.1039/D2DT02851D

data_7711369
_publ_section_title
;
 Indium(iii)/2-benzoylpyridine chemistry: interesting indium(iii)
 bromide-assisted transformations of the ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02851D
_journal_year                    2022
_chemical_formula_moiety         'C12 H9 Br4 In N O, C12 H8 N O'
_chemical_formula_sum            'C24 H17 Br4 In N2 O2'
_chemical_formula_weight         799.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-29 deposited with the CCDC.	2022-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.002(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.562(4)
_cell_length_b                   7.6912(10)
_cell_length_c                   19.859(3)
_cell_measurement_reflns_used    2238
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      19.53
_cell_measurement_theta_min      2.48
_cell_volume                     5020.6(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1802
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36527
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        19.933
_diffrn_reflns_theta_max         19.933
_diffrn_reflns_theta_min         2.479
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    7.333
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.5994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2247
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+272.5915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1691
_reflns_number_total             2247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02851d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        5020.5(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7711369
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.406
_shelx_estimated_absorpt_t_max   0.930
_shelx_res_checksum              46473