Anion-Exchange Induced Strong π-π Interactions in Single Crystalline Naphthalene Diimide for Nitroexplosive Sensing: An Electronic Prototype for Visual on-Site Detection.
Kalita, Anamika; Hussain, Sameer; Malik, Akhtar Hussain; Barman, Ujjwol; Goswami, Namami; Iyer, Parameswar Krishnan; ACS applied materials & interfaces 8 (2016) 25326–25336; doi:10.1021/acsami.6b08751

data_4513964
_publ_section_title
;
 Anion-Exchange Induced Strong \p-\p Interactions in Single Crystalline
 Naphthalene Diimide for Nitroexplosive Sensing: An Electronic Prototype
 for Visual on-Site Detection.
;
_journal_issue                   38
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              25326
_journal_page_last               25336
_journal_paper_doi               10.1021/acsami.6b08751
_journal_volume                  8
_journal_year                    2016
_chemical_formula_sum            'C40 H32 N12 O18'
_chemical_formula_weight         968.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.167(5)
_cell_angle_beta                 98.645(5)
_cell_angle_gamma                119.207(3)
_cell_formula_units_Z            1
_cell_length_a                   10.2706(6)
_cell_length_b                   10.4147(6)
_cell_length_c                   11.7961(12)
_cell_measurement_reflns_used    3079
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.84
_cell_volume                     1035.40(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.1048
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13415
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
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_exptl_absorpt_coefficient_mu    0.126
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.528
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1776
_refine_ls_R_factor_gt           0.0745
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2414
_reflns_number_gt                1596
_reflns_number_total             3709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b08751_si_002.cif
_cod_data_source_block           NDMI
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        1035.40(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4513964