Isomeric difference in the crystalline-state chemiluminescence property of an adamantylideneadamantane 1,2-dioxetane with a phthalimide chromophore.
Matsuhashi, Chihiro; Ueno, Takuya; Uekusa, Hidehiro; Sato-Tomita, Ayana; Ichiyanagi, Kouhei; Maki, Shojiro; Hirano, Takashi; Chemical communications (Cambridge, England) 56 (2020) 3369–3372; doi:10.1039/c9cc10012a

data_7126069
_publ_section_title
;
 Isomeric difference in the crystalline-state chemiluminescence property
 of an adamantylideneadamantane 1,2-dioxetane with a phthalimide
 chromophore.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3369
_journal_page_last               3372
_journal_paper_doi               10.1039/c9cc10012a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C37 H36 F3 N O6'
_chemical_formula_sum            'C37 H36 F3 N O6'
_chemical_formula_weight         647.67
_chemical_name_common
'Syn-5-[2-(4-trifluoromethylphenyl)isoindoline-1,3-dionyl]methyl dispiro[tricyclo [3.3.1.13,7]decane-2,3'-[1,2]dioxetane-4',2''-tricyclo[3.3.1.13,7]decan]-5-carboxylate'
_chemical_name_systematic
'Syn-5-[2-(4-trifluoromethylphenyl)isoindoline-1,3-dionyl]methyl dispiro[tricyclo [3.3.1.13,7]decane-2,3'-[1,2]dioxetane-4',2''-tricyclo[3.3.1.13,7]decan]-5-carboxylate'
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-02-12 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                81.861(13)
_cell_angle_beta                 81.721(11)
_cell_angle_gamma                71.02(2)
_cell_formula_units_Z            2
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_cell_length_b                   9.989(3)
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_cell_volume                     1506.6(8)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
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_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0
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_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.3365
_diffrn_reflns_av_unetI/netI     0.8840
_diffrn_reflns_Laue_measured_fraction_full 0.866
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            9677
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.686
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_diffrn_source                   'rotating anode x-ray'
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'abscor T.Higashi RIGAKU'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane / CH2Cl2'
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5899
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      0.718
_refine_ls_R_factor_all          0.4605
_refine_ls_R_factor_gt           0.1103
_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^)+(0.1176P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2366
_refine_ls_wR_factor_ref         0.3699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                791
_reflns_number_total             5899
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {498dcac5-38a1-403f-8d5f-1dfb962f14cc}
_cod_data_source_file            c9cc10012a2.cif
_cod_data_source_block           shelx_a_pl
_cod_depositor_comments
'Adding full bibliography for 7126068--7126069.cif.'
_cod_database_code               7126069
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              13077
_publcif_funding_html
;
;