An electron-deficient nanosized polycyclic aromatic hydrocarbon with enhanced anion-π interactions.
Li, Lei; Hong, Yu-Jian; Lin, Yun; Xiao, Wang-Chuan; Lin, Mei-Jin; Chemical communications (Cambridge, England) 54 (2018) 11941–11944; doi:10.1039/c8cc06522e

data_7122392
_publ_section_title
;
 An electron-deficient nanosized polycyclic aromatic hydrocarbon with
 enhanced anion-\p interactions.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11941
_journal_page_last               11944
_journal_paper_doi               10.1039/c8cc06522e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C H2 Cl2, C64 H57 N3 O6'
_chemical_formula_sum            'C65 H59 Cl2 N3 O6'
_chemical_formula_weight         1049.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_date             2018-09-01
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.06.08 svn.r3188 for OlexSys, GUI svn.r5047)
;
_audit_update_record
;
2018-09-25 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.793(5)
_cell_length_b                   19.106(4)
_cell_length_c                   14.475(3)
_cell_measurement_reflns_used    17479
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.7751
_cell_measurement_theta_min      3.5110
_cell_volume                     6027(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 45.2689
              2theta: -20.4625
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 45.2689
              2theta: -20.4625
;
_diffrn_measurement_device
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0553
_diffrn_orient_matrix_UB_12      0.0457
_diffrn_orient_matrix_UB_13      0.0080
_diffrn_orient_matrix_UB_21      -0.0293
_diffrn_orient_matrix_UB_22      0.0388
_diffrn_orient_matrix_UB_23      -0.0190
_diffrn_orient_matrix_UB_31      -0.0033
_diffrn_orient_matrix_UB_32      0.0181
_diffrn_orient_matrix_UB_33      0.0419
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            49214
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.894
_diffrn_reflns_theta_min         3.487
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7615
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.490
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         13799
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.493
_refine_ls_R_factor_all          0.2530
_refine_ls_R_factor_gt           0.1842
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4773
_refine_ls_wR_factor_ref         0.5113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7405
_reflns_number_total             13799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06522e3.cif
_cod_data_source_block           p21c
_cod_depositor_comments
'Adding full bibliography for 7122391--7122392.cif.'
_cod_database_code               7122392
_diffrn_number_total             14224
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C2, C01U
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C023) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C01H(H01H), C01J(H01J), C01K(H01K), C01M(H01M), C01T(H01T), C01U(H01U)
4.b Secondary CH2 refined with riding coordinates:
 C01Z(H0aa,Hf)
4.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00Q(H00Q), C00R(H00R), C00T(H00T), C011(H011), C013(H013),
 C014(H014), C016(H016), C017(H017), C01D(H01D), C01F(H01F), C01G(H01G),
 C01N(H01N), C01O(H01O), C01P(H01P)
4.d Idealised Me refined as rotating group:
 C01Q(H01a,H01b,H01c), C01R(H01e,H01i,H01l), C01S(H01q,H01r,H01s), C01V(H01v,
 H01w,H01x), C01W(H01y,H,Ha), C01X(H01z,Hb,Hc), C01Y(H01,Hd,He), C020(H02a,H02b,
 H02c), C021(H02d,H02e,H02f), C022(H02g,H02h,H02i), C023(H02j,H02k,H02l),
 C2(H2a,H2b,H2c)
;
_shelx_res_checksum              408
_shelx_shelxl_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20