Anion-π interactions of highly π-acidic dipyridinium-naphthalene diimide salts.
Tam, Teck Lip Dexter; Ng, Chee Koon; Lu, Xuefeng; Lim, Zheng Long; Wu, Jishan; Chemical communications (Cambridge, England) 54 (2018) 7374–7377; doi:10.1039/c8cc03941k

data_7121818
_publ_section_title
;
 Anion-\p interactions of highly \p-acidic dipyridinium-naphthalene
 diimide salts.
;
_journal_issue                   53
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7374
_journal_page_last               7377
_journal_paper_doi               10.1039/c8cc03941k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C44 H58 Cl2 N4 O6'
_chemical_formula_weight         809.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-19 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                96.993(2)
_cell_angle_beta                 98.728(2)
_cell_angle_gamma                98.758(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9255(5)
_cell_length_b                   9.2590(6)
_cell_length_c                   15.1784(9)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.01
_cell_measurement_theta_min      5.33
_cell_volume                     1076.06(12)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14083
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        67.679
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_diffrn_reflns_theta_min         4.887
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             432
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.0645
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+1.2358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3907
_reflns_number_total             4071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03941k2.cif
_cod_data_source_block           I118
_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.

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121817--7121820.cif.
;
_cod_database_code               7121818
_shelx_shelxl_version_number     2014/7
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_shelx_res_checksum              53908