A multi-step solvent-free mechanochemical route to indium(iii) complexes.
Wang, Jingyi; Ganguly, Rakesh; Yongxin, Li; Díaz, Jesus; Soo, Han Sen; García, Felipe; Dalton transactions (Cambridge, England : 2003) 45 (2016) 7941–7946; doi:10.1039/c6dt00978f

data_7039036
_publ_section_title
;
 A multi-step solvent-free mechanochemical route to indium(iii) complexes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7941
_journal_page_last               7946
_journal_paper_doi               10.1039/c6dt00978f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C52 H40 Cl6 In2 N4 O4'
_chemical_formula_weight         1227.22
_chemical_name_systematic        '[(p-MeOAr-BIAN)2InCl2][InCl4]'
_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   geom
_audit_update_record
;
2015-11-26 deposited with the CCDC.
2016-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                79.7863(13)
_cell_angle_beta                 76.3618(14)
_cell_angle_gamma                74.1154(12)
_cell_formula_units_Z            2
_cell_length_a                   9.6102(4)
_cell_length_b                   15.9145(7)
_cell_length_c                   17.2004(8)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      29.9044
_cell_measurement_theta_min      2.2478
_cell_volume                     2440.90(19)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72379
_diffrn_reflns_theta_full        31.11
_diffrn_reflns_theta_max         31.11
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile, diethyl ether'
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         15605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0191P)^2^+1.4807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                12545
_reflns_number_total             15605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00978f2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
Adding full bibliography for 7039036--7039037.cif

2018-01-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C26 H20 Cl3 In N2 O2'
_cod_original_formula_weight         613.61
_cod_original_formula_units_Z            4
_cod_database_code               7039036
_shelx_res_checksum              37750