A divergent route to core- and peripherally functionalized diazacoronenes that act as colorimetric and fluorescence proton sensors
He, Bo; Dai, Jing; Zherebetskyy, Danylo; Chen, Teresa L.; Zhang, Benjamin A.; Teat, Simon J.; Zhang, Qichun; Wang, Linwang; Liu, Yi; Chem. Sci. 6 (2015) 3180–; doi:10.1039/C5SC00304K

data_1518950
_publ_section_title
;
 A divergent route to core- and peripherally functionalized diazacoronenes
 that act as colorimetric and fluorescence proton sensors
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3180
_journal_paper_doi               10.1039/C5SC00304K
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C42 H42 N2 S4'
_chemical_formula_weight         703.01
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2014-10-31 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
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_cell_volume                     8178.6(5)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/3 beta'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_av_unetI/netI     0.0310
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_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            46645
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    0.368
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_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/3 Bruker AXS Madison WI USA'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       needle
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_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0583
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+32.4510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4614
_reflns_number_total             5560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc00304k2.cif
_cod_data_source_block           seh_tac_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/usr/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 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 1518949--1518951.cif.
;
_cod_original_cell_volume        8178.6(7)
_cod_database_code               1518950
_shelx_estimated_absorpt_t_min   0.898
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_shelxl_version_number           2014/6
_shelx_res_checksum              94495
_shelx_hkl_checksum              30900