Superoctazethrene: An Open-Shell Graphene-like Molecule Possessing Large Diradical Character but Still with Reasonable Stability.
Zeng, Wangdong; Gopalakrishna, Tullimilli Y.; Phan, Hoa; Tanaka, Takayuki; Herng, Tun Seng; Ding, Jun; Osuka, Atsuhiro; Wu, Jishan; Journal of the American Chemical Society 140 (2018) 14054–14058; doi:10.1021/jacs.8b09075

data_4133226
_publ_section_title
;
 Superoctazethrene: An Open-Shell Graphene-like Molecule Possessing Large
 Diradical Character but Still with Reasonable Stability.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14054
_journal_page_last               14058
_journal_paper_doi               10.1021/jacs.8b09075
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C70 H80 O4'
_chemical_formula_weight         985.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                103.889(6)
_cell_angle_beta                 97.137(6)
_cell_angle_gamma                91.927(6)
_cell_formula_units_Z            4
_cell_length_a                   17.612(2)
_cell_length_b                   17.855(2)
_cell_length_c                   18.518(2)
_cell_measurement_reflns_used    9715
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      69.08
_cell_measurement_theta_min      3.30
_cell_volume                     5597.0(11)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_diffrn_ambient_temperature      152(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67574
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.296
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00071(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1427
_refine_ls_number_reflns         19394
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.1534
_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^)+(0.0358P)^2^+87.1063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3955
_refine_ls_wR_factor_ref         0.4034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15423
_reflns_number_total             19394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09075_si_002.cif
_cod_data_source_block           i105
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5597.1(11)
_cod_database_code               4133226
_shelx_shelxl_version_number     2017/1
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_shelx_res_checksum              4725
_shelx_hkl_checksum              70398