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_7122391
_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
'C128 H108 N6 O12, C2 H6 O, 1.5(C10 H6), C2 H5 O'
_chemical_formula_sum            'C147 H128 N6 O14'
_chemical_formula_weight         2202.55
_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   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1pn1n1
_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                97.90(3)
_cell_angle_beta                 100.31(3)
_cell_angle_gamma                114.63(3)
_cell_formula_units_Z            2
_cell_length_a                   18.348(4)
_cell_length_b                   18.837(4)
_cell_length_c                   21.554(4)
_cell_measurement_reflns_used    32045
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.046
_cell_measurement_theta_min      2.064
_cell_volume                     6472(3)
_computing_data_collection       "'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      173.15
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.773
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.1371
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.773
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60077
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.773
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.046
_diffrn_reflns_theta_min         2.064
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            crimson
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1532
_refine_ls_number_reflns         32045
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1509P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.2833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11789
_reflns_number_total             32045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06522e3.cif
_cod_data_source_block           p-1
_cod_depositor_comments
'Adding full bibliography for 7122391--7122392.cif.'
_cod_database_code               7122391
_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, All O(H) groups
2. Rigid bond restraints
 C2, C04D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3, C04I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C023(H023), C02J(H02J), C02L(H02L), C02R(H02R), C02Z(H02Z), C035(H035),
 C036(H036), C037(H037), C039(H039), C03B(H03e), C03D(H03g), C03H(H03m)
3.b Secondary CH2 refined with riding coordinates:
 C044(H04w,H04x)
3.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C01C(H01C), C01L(H01L), C01X(H01X), C01Z(H01Z), C021(H021),
 C02C(H02C), C02M(H02M), C02P(H02P), C02Q(H02Q), C02T(H02T), C02U(H02U),
 C02W(H02W), C02X(H02X), C02Y(H02Y), C030(H030), C031(H031), C032(H032),
 C033(H033), C034(H034), C03A(H03d), C03C(H03f), C03F(H03k), C03G(H03l),
 C04A(H04p), C04B(H04y), C04D(H04q), C04E(H04r), C04F(H04z), C04K(H3ba),
 C04L(H04), C04M(H04s), C2(H2), C3(H3)
3.d Idealised Me refined as rotating group:
 C02V(H02a,H02b,H02d), C038(H03a,H03b,H03c), C03E(H03h,H03i,H03j), C03I(H03n,
 H03o,H03p), C03J(H03q,H03r,H03s), C03K(H03t,H03u,H03v), C03L(H03w,H03x,H03y),
 C03M(H03z,H,Ha), C03N(H03,Hb,Hc), C03P(H0aa,Hd,He), C03Q(H1aa,Hf,Hg),
 C03R(H2aa,Hh,Hi), C03S(H3aa,Hj,Hk), C03T(H4aa,Hl,Hm), C03U(H5aa,Hn,Ho),
 C03V(H6aa,Hp,Hq), C03X(H7aa,Hr,Hs), C03Y(H8aa,Ht,Hu), C03Z(H9aa,Hv,Hw),
 C040(H04t,H04u,H04v), C042(H04a,H04b,H04c), C043(H04d,H04e,H04f), C045(H04g,
 H04h,H04i), C046(H04j,H04k,H04l), C049(H1ba,Hx,Hy), C04H(H04m,H04n,H04o)
3.e Idealised tetrahedral OH refined as rotating group:
 O03O(H0ba), O04J(H2ba)
;
_shelx_res_checksum              28651
_shelx_shelxl_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20