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_7700385
_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         'C40 H33 Ga N4 O2, 3(C5 H5 N)'
_chemical_formula_sum            'C55 H48 Ga N7 O4'
_chemical_formula_weight         940.72
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-06-22 deposited with the CCDC.    2019-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.458(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   13.7142(12)
_cell_length_c                   35.759(3)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.1855
_cell_volume                     4635.4(7)
_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)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 1.000
_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
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_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            179403
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         1.142
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.7461
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       plate
_exptl_crystal_F_000             1960
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform, pyridine, and hexane'
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.549
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         13578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+12.8174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10367
_reflns_number_total             13578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02403d2.cif
_cod_data_source_block           A062_a
_cod_depositor_comments
'Adding full bibliography for 7700384--7700386.cif.'
_cod_database_code               7700385
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              13634