Large Aromatic Hydrocarbon Radical Cation with Global Aromaticity and State-Associated Magnetic Activity
Guo, Jing; Zhou, Cong; Xie, Sheng; Luo, Shenglian; Gopalakrishna, Tullimilli Y.; Sun, Zhe; Jouha, Jabrane; Wu, Jishan; Zeng, Zebing; Chemistry of Materials 32 (2020) 5927–5936; doi:10.1021/acs.chemmater.9b05099

data_4003630
_publ_section_title
;
 Large Aromatic Hydrocarbon Radical Cation with Global Aromaticity and
 State-Associated Magnetic Activity
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5927
_journal_page_last               5936
_journal_paper_doi               10.1021/acs.chemmater.9b05099
_journal_volume                  32
_journal_year                    2020
_chemical_formula_moiety         'C40 H50 Br2 O8'
_chemical_formula_sum            'C40 H50 Br2 O8'
_chemical_formula_weight         818.62
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.789(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.824(7)
_cell_length_b                   12.296(2)
_cell_length_c                   22.185(4)
_cell_measurement_reflns_used    9645
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.409
_cell_measurement_theta_min      2.371
_cell_volume                     7554(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_radiation_wavelength     0.6525
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            128568
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.048
_diffrn_reflns_theta_max         25.458
_diffrn_reflns_theta_min         0.675
_exptl_absorpt_coefficient_mu    1.749
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.280
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         18014
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0907
_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^)+(0.1019P)^2^+57.8723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2364
_refine_ls_wR_factor_ref         0.2426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15452
_reflns_number_total             18014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b05099_si_003.cif
_cod_data_source_block           lb184
_cod_depositor_comments
;Adding full bibliography for 4003630--4003634.cif.

 Adding full bibliography for 4003630--4003634.cif.
;
_cod_database_code               4003630
_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. Uiso/Uaniso restraints and constraints
Uanis(Br01) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Br1B) \\sim Ueq, Uanis(Br2B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(Br01) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(Br1B)=1-FVAR(1)
 Sof(Br1A)=FVAR(1)
 Sof(Br2B)=1-FVAR(2)
 Sof(Br2A)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C01J(H01D,H01F), C01M(H01P,H01Q), C01O(H01R,H01S), C01Q(H01G,H01H), C01V(H01U,
 H01V), C01Y(H01Z,H), C023(H2AA,HC), C024(H02G,H02H), C025(H02I,H02J),
 C026(H02K,H02L), C027(H02M,H02N), C028(H3AA,HD), C029(H02O,H02P), C02A(H02Q,
 H02R), C02B(H02S,H02T), C02D(H02X,H02Y), C02H(H6AA,HK), C02I(H02,HL),
 C02J(H0AA,HM), C02K(H7AA,HN), C02L(H8AA,HO), C02N(H9AA,HR), C02R(H3BA,HY),
 C02S(H4BA,HZ)
4.b Aromatic/amide H refined with riding coordinates:
 C01D(H01O), C01E(H01E), C01S(H01T), C021(H021)
4.c Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C01H(H01A,H01B,H01C), C01U(H01I,H01J,H01K), C01W(H01W,
 H01X,H01Y), C01X(H01L,H01M,H01N), C01Z(H01,HA,HB), C020(H02A,H02B,H02C),
 C022(H02D,H02E,H02F), C02C(H02U,H02V,H02W), C02E(H02Z,HE,HF), C02F(H4AA,HG,HH),
  C02G(H5AA,HI,HJ), C02M(H1AA,HP,HQ), C02O(H0BA,HS,HT), C02P(H1BA,HU,HV),
 C02Q(H2BA,HW,HX)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'