Electron sponge from naphthalenediimide-viologen conjugates: water-stable, highly electron-deficient polyions with 1 V potential window.
Shukla, Jyoti; Ajayakumar, M. R.; Kumar, Yogendra; Mukhopadhyay, Pritam; Chemical communications (Cambridge, England) 54 (2018) 900–903; doi:10.1039/c7cc09372a

data_7121030
_publ_section_title
;
 Electron sponge from naphthalenediimide-viologen conjugates:
 water-stable, highly electron-deficient polyions with 1 V potential
 window.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              900
_journal_page_last               903
_journal_paper_doi               10.1039/c7cc09372a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C56 H50 N6 O4, 2(C8H10), 4(PF6)'
_chemical_formula_sum            'C72 H70 F24 N6 O4 P4'
_chemical_formula_weight         1663.22
_chemical_name_common            'Bis-viologen Naphthalenediimide'
_chemical_properties_physical    'No sensitivity'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-05-06 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_reflns_used    9921
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.68
_cell_volume                     3660.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      104(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
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_diffrn_reflns_number            74141
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       'rectangular - sheet'
_exptl_crystal_F_000             1704
_exptl_crystal_preparation       'Electron reservior system'
_exptl_crystal_recrystallization_method 'Vaporization of two solvent mixture'
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0665
_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^)+(0.1000P)^2^+0.7072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6247
_reflns_number_total             9119
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 7121030.cif.'
_cod_database_code               7121030
_shelx_estimated_absorpt_t_min   0.929
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