Structural Implications on the Excitation Dynamics of Fluorescent 3H-Indolium Cations
Thapaliya, Ek Raj; Garcia-Amorós, Jaume; Nonell, Santi; Captain, Burjor; Raymo, Francisco M.; Phys. Chem. Chem. Phys.  (2017) –; doi:10.1039/C7CP01841J

data_7228034
_publ_section_title
;
 Structural Implications on the Excitation Dynamics of Fluorescent
 3H-Indolium Cations
;
_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C7CP01841J
_journal_year                    2017
_chemical_formula_sum            'C26 H29 I N2 O2'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-06 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
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_exptl_absorpt_process_details   '(SADABS 2014/5 Bruker)'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+4.2451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             5258
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           C2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7228034
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.687
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_shelx_res_checksum              37545