Anion-π Interactions: Generality, Binding Strength, and Structure
De-Xian Wang; Mei-Xiang Wang; Journal of the American Chemical Society 135 (2013) 892–897; doi:10.1021/ja310834w

data_4119188
_publ_section_title
;
 Anion-\p Interactions: Generality, Binding Strength, and Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              892
_journal_page_last               897
_journal_paper_doi               10.1021/ja310834w
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C18 H8 Cl2 N6 O4, C8 H20 N, C N S'
_chemical_formula_sum            'C27 H28 Cl2 N8 O4 S'
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_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 90.85(3)
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_cell_length_b                   12.288(3)
_cell_length_c                   22.243(5)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.66
_cell_volume                     2952.6(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25626
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.9509
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
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_refine_diff_density_max         0.480
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.0798
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_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^)+(0.0555P)^2^+3.2841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1805
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           sa1357
_cod_original_cell_volume        2952.6(12)
_cod_database_code               4119188