Size-discrimination of volatile organic compounds utilizing gallium diiminate by luminescent chromism of crystallization-induced emission via encapsulation-triggered crystal-crystal transition
Shunichiro Ito; Amane Hirose; Madoka Yamaguchi; Kazuo Tanaka; Yoshiki Chujo; Journal of Materials Chemistry C 4 (2016) 5564–5571; doi:10.1039/C6TC01819J

data_7234838
_publ_section_title
;
 Size-discrimination of volatile organic compounds utilizing gallium
 diiminate by luminescent chromism of crystallization-induced emission via
 encapsulation-triggered crystal-crystal transition
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5564
_journal_page_last               5571
_journal_paper_doi               10.1039/C6TC01819J
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C27 H21 Cl2 Ga1 N2, (C4 H8 O2)0.5'
_chemical_formula_structural     'C27 H21 Cl2 Ga1 N2 (C4 H8 O2)0.5'
_chemical_formula_sum            'C29 H25 Cl2 Ga N2 O'
_chemical_formula_weight         558.151
_chemical_name_common            Ga_dioxane
_space_group_crystal_system      tetragonal
_space_group_IT_number           109
_space_group_name_Hall           'I 4bw -2'
_space_group_name_H-M_alt        'I 41 m d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.637(4)
_cell_length_b                   29.637(4)
_cell_length_c                   5.9954(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      70
_cell_measurement_theta_min      4
_cell_volume                     5266.1(13)
_computing_cell_refinement       'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_data_collection       'Rigaku SmartLab'
_computing_publication_material  'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_structure_refinement  'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_structure_solution    'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Rigaku SmartLabGuidance'
_diffrn_measurement_method       2\q
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540593
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_F_000             2288.00
_exptl_crystal_preparation       Luminescent
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  yellow
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        70.0000
_pd_meas_2theta_range_min        4.0000
_pd_meas_number_of_points        6601
_pd_proc_ls_pref_orient_corr
;
    Spherical harmonics
    Maximum harmonic order: 4
;
_pd_proc_ls_prof_R_factor        0.0485
_pd_proc_ls_prof_wR_expected     0.0649
_pd_proc_ls_prof_wR_factor       0.0640
_refine_ls_goodness_of_fit_all   0.9806
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     170
_refine_ls_number_restraints     117
_refine_ls_shift/su_max          0.0940
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.3447
_reflns_d_resolution_low         14.8184
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              0
_reflns_number_total             356
_cod_data_source_file            J-Mater-Chem-C-2016-4-5564.cif
_cod_data_source_block           Ga_dioxane_1
_cod_original_cell_volume        5266.0(13)
_cod_original_formula_sum        'C29 H25 Cl2 Ga1 N2 O1'
_cod_database_code               7234838
_rigaku_reference_intensity_ratio 1.65