Experimental and Computational Study of Counterintuitive ClO4–···ClO4–Interactions and the Interplay between π±-π and Anion···π+Interactions
Manna, Prankrishna; Seth, Saikat Kumar; Mitra, Monojit; Choudhury, Somnath Ray; Bauzá, Antonio; Frontera, Antonio; Mukhopadhyay, Subrata; Crystal Growth & Design 14 (2014) 5812–; doi:10.1021/cg5014126

data_4512111
_publ_section_title
;
 Experimental and Computational Study of Counterintuitive
 ClO4--&#x00B7;&#x00B7;&#x00B7;ClO4--Interactions and the Interplay
 between \p+--\p and Anion&#x00B7;&#x00B7;&#x00B7;\p+Interactions
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5812
_journal_paper_doi               10.1021/cg5014126
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C20 H19 Cl3 N4 O13'
_chemical_formula_weight         629.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.397(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3263(8)
_cell_length_b                   12.0421(11)
_cell_length_c                   24.7248(19)
_cell_measurement_reflns_used    4200
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.8
_cell_measurement_theta_min      1.6
_cell_volume                     2438.4(4)
_computing_cell_refinement       'BRUKER SMART APEX II'
_computing_data_collection       'BRUKER SMART APEX II'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics
'ORTEP-3 for Windows (Version 1.06) and Platon v1.13'
_computing_publication_material  'SHELXL97 and PARST 95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.796
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  'BRUKER SMART APEX II CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27692
_diffrn_reflns_theta_full        31.88
_diffrn_reflns_theta_max         31.88
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0576P)^2^+3.9888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                5875
_reflns_number_total             6682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5014126_si_003.cif
_cod_data_source_block           y-4-revised
_cod_depositor_comments          'Adding full bibliography for 4512111.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4512111