Designed self-assemblies based on cooperative noncovalent interactions including anion‒π, lone-pair electron‒π and hydrogen bonding
Liu, Wei; Wang, Qi-Qiang; Wang, Yuanyuan; Huang, Zhi-Tang; Wang, De-Xian; RSC Advances 4 (2014) 9339–; doi:10.1039/c3ra47748g

data_7239488
_publ_section_title
;
 Designed self-assemblies based on cooperative noncovalent interactions
 including anion--\p, lone-pair electron--\p and hydrogen bonding
;
_journal_issue                   18
_journal_name_full               'RSC Advances'
_journal_page_first              9339
_journal_paper_doi               10.1039/c3ra47748g
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C18 H8 Cl2 N6 O6, C8 H20 N, N O3'
_chemical_formula_sum            'C26 H28 Cl2 N8 O9'
_chemical_formula_weight         667.46
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.539(4)
_cell_length_b                   17.744(4)
_cell_length_c                   19.730(4)
_cell_measurement_reflns_used    20379
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.1892
_cell_measurement_theta_min      1.5435
_cell_volume                     6140(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19758
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5389
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.324
_refine_ls_R_factor_all          0.2533
_refine_ls_R_factor_gt           0.2288
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1279P)^2^+36.5124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4569
_refine_ls_wR_factor_ref         0.4713
_reflns_number_gt                4396
_reflns_number_total             5389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra47748g.txt
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7239488