An imidazolyl-pyreno-imidazole conjugate as a cyanide sensor and a set-reset memorized sequential logic device.
Mardanya, Sourav; Karmakar, Srikanta; Mondal, Debiprasad; Baitalik, Sujoy; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15994–16012; doi:10.1039/c5dt01317h

data_7035985
_publ_section_title
;
 An imidazolyl-pyreno-imidazole conjugate as a cyanide sensor and a
 set-reset memorized sequential logic device.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15994
_journal_page_last               16012
_journal_paper_doi               10.1039/c5dt01317h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C20 H12 N4'
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_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-20 deposited with the CCDC.
2015-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_measurement_temperature    273(2)
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_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'
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29082
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_diffrn_reflns_theta_max         24.99
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_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.94398
_exptl_absorpt_correction_T_min  0.8322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.31
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2593
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_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                1447
_reflns_number_total             2593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01317h2.cif
_cod_data_source_block           Py-BiimzH2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035985.cif.
;
_cod_original_sg_symbol_H-M      'Pbca '
_cod_database_code               7035985