Efficient luminescent properties and cation recognition ability of heavy group 13 element complexes of N<sub>2</sub>O<sub>2</sub>- and N<sub>2</sub>O<sub>4</sub>-type dipyrrins.
Sumiyoshi, Akinobu; Chiba, Yusuke; Matsuoka, Ryota; Noda, Takumu; Nabeshima, Tatsuya; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13169–13175; doi:10.1039/c9dt02403d

data_7700386
_publ_section_title
;
 Efficient luminescent properties and cation recognition ability of heavy
 group 13 element complexes of N<sub>2</sub>O<sub>2</sub>- and
 N<sub>2</sub>O<sub>4</sub>-type dipyrrins.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13169
_journal_page_last               13175
_journal_paper_doi               10.1039/c9dt02403d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'3(C33 H33 In N2 O6), 0.5(C5 H12), C H4 O, H2 O'
_chemical_formula_sum            'C102.5 H111 In3 N6 O20'
_chemical_formula_weight         2091.43
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-22 deposited with the CCDC.    2019-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                80.911(2)
_cell_angle_beta                 86.459(2)
_cell_angle_gamma                82.244(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5815(10)
_cell_length_b                   14.0146(10)
_cell_length_c                   25.346(2)
_cell_measurement_reflns_used    9621
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.461
_cell_measurement_theta_min      2.66
_cell_volume                     4716.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (Bruno et al., 2002)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            119252
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.483
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       plate
_exptl_crystal_F_000             2150
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform, methanol, and pentane'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.585
_refine_diff_density_min         -3.083
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1265
_refine_ls_number_reflns         19233
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+45.3768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15928
_reflns_number_total             19233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02403d2.cif
_cod_data_source_block           a043
_cod_depositor_comments
'Adding full bibliography for 7700384--7700386.cif.'
_cod_original_cell_volume        4716.1(6)
_cod_original_formula_sum        'C102.50 H111 In3 N6 O20'
_cod_database_code               7700386
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              98245
_shelx_fab_checksum              10443
_platon_squeeze_void_probe_radius 1.20