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_4003631
_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     dual
_audit_creation_date             2017-12-14
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.208(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.775(3)
_cell_length_b                   12.5243(19)
_cell_length_c                   16.115(3)
_cell_measurement_reflns_used    3110
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.53
_cell_volume                     3786.5(11)
_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      172.97
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.1100
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31643
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         2.713
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6157
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0930 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.8257.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         9370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1009P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4798
_reflns_number_total             9370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b05099_si_002.cif
_cod_data_source_block           d8v17270
_cod_depositor_comments
;Adding full bibliography for 4003630--4003634.cif.

 Adding full bibliography for 4003630--4003634.cif.
;
_cod_original_cell_volume        3786.4(11)
_cod_database_code               4003631
_shelx_estimated_absorpt_t_max   0.779
_shelx_estimated_absorpt_t_min   0.668
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H10(0.04) H18(0.037) H21A(0.086) H21B(0.086) H21C(0.086)
 H22A(0.05) H22B(0.05) H23A(0.087) H23B(0.087) H24A(0.089) H24B(0.089)
 H25A(0.107) H25B(0.107) H25C(0.107) H26A(0.039) H26B(0.039) H27A(0.044)
 H27B(0.044) H28A(0.064) H28B(0.064) H29A(0.098) H29B(0.098) H29C(0.098)
 H30A(0.086) H30B(0.086) H30C(0.086) H31A(0.077) H31B(0.077) H31C(0.077)
 H32A(0.06) H32B(0.06) H33A(0.053) H33B(0.053) H34A(0.059) H34B(0.059)
 H35A(0.11) H35B(0.11) H35C(0.11) H36A(0.059) H36B(0.059) H37A(0.092)
 H37B(0.092) H38A(0.098) H38B(0.098) H39A(0.136) H39B(0.136) H39C(0.136)
 H40A(0.095) H40B(0.095) H40C(0.095)
 Fixed X: H10(0.4542) H18(0.0927) H21A(0.0793) H21B(0.1556) H21C(0.11)
 H22A(0.2792) H22B(0.2618) H23A(0.2966) H23B(0.2443) H24A(0.1965) H24B(0.1509)
 H25A(0.2226) H25B(0.2598) H25C(0.1765) H26A(0.1073) H26B(0.0993) H27A(0.0587)
 H27B(0.0462) H28A(-0.0298) H28B(-0.0615) H29A(-0.0346) H29B(0.0011) H29C(-
 0.0829) H30A(0.2479) H30B(0.2675) H30C(0.3293) H31A(0.5565) H31B(0.5204)
 H31C(0.5787) H32A(0.2574) H32B(0.1855) H33A(0.2552) H33B(0.2513) H34A(0.3663)
 H34B(0.3701) H35A(0.3671) H35B(0.4321) H35C(0.36) H36A(0.3383) H36B(0.4238)
 H37A(0.378) H37B(0.3385) H38A(0.4862) H38B(0.4428) H39A(0.4438) H39B(0.4894)
 H39C(0.4042) H40A(0.0995) H40B(0.0928) H40C(0.0492)
 Fixed Y: H10(0.4781) H18(0.797) H21A(0.3528) H21B(0.3761) H21C(0.472)
 H22A(0.3096) H22B(0.3244) H23A(0.1523) H23B(0.1374) H24A(0.1583) H24B(0.1241)
 H25A(-0.0375) H25B(-0.0046) H25C(-0.0324) H26A(0.4025) H26B(0.3268)
 H27A(0.2619) H27B(0.193) H28A(0.3391) H28B(0.2642) H29A(0.3931) H29B(0.4673)
 H29C(0.4455) H30A(0.1119) H30B(0.0349) H30C(0.0976) H31A(0.5648) H31B(0.618)
 H31C(0.6829) H32A(0.7113) H32B(0.7806) H33A(0.8356) H33B(0.9308) H34A(0.8784)
 H34B(0.7921) H35A(1.0185) H35B(0.9413) H35C(0.9372) H36A(0.752) H36B(0.7512)
 H37A(0.9134) H37B(0.9344) H38A(0.9246) H38B(0.9589) H39A(1.0821) H39B(1.1116)
 H39C(1.1172) H40A(0.9658) H40B(1.0454) H40C(0.9355)
 Fixed Z: H10(0.6149) H18(0.3316) H21A(0.1181) H21B(0.1621) H21C(0.1215)
 H22A(0.3494) H22B(0.252) H23A(0.2724) H23B(0.3469) H24A(0.1837) H24B(0.2612)
 H25A(0.2735) H25B(0.1895) H25C(0.188) H26A(0.4811) H26B(0.5606) H27A(0.3952)
 H27B(0.4769) H28A(0.521) H28B(0.4483) H29A(0.3494) H29B(0.4204) H29C(0.4183)
 H30A(0.4829) H30B(0.5597) H30C(0.5143) H31A(0.597) H31B(0.6753) H31C(0.6259)
 H32A(0.6259) H32B(0.6239) H33A(0.7369) H33B(0.6709) H34A(0.626) H34B(0.6993)
 H35A(0.7211) H35B(0.7472) H35C(0.797) H36A(0.367) H36B(0.3697) H37A(0.3155)
 H37B(0.3998) H38A(0.3906) H38B(0.4697) H39A(0.3195) H39B(0.4023) H39C(0.4014)
 H40A(0.3471) H40B(0.4241) H40C(0.4216)
;
_shelx_shelxl_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'