A cyclopenta-fused dibenzo[b,d]thiophene-co-phenanthrene macrocyclic tetraradicaloid
Lu, Xuefeng; An, Dongyue; Han, Yi; Zou, Ya; Qiao, Yanjun; Zhang, Ning; Chang, Dongdong; Wu, Jishan; Liu, Yunqi; Chemical Science 12 (2021) 3952–3957; doi:10.1039/D0SC06185A

data_1560207
_publ_section_title
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 A cyclopenta-fused dibenzo[b,d]thiophene-co-phenanthrene macrocyclic
 tetraradicaloid
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              3952
_journal_page_last               3957
_journal_paper_doi               10.1039/D0SC06185A
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C122 H112 O4 S2'
_chemical_formula_weight         1706.23
_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
_audit_update_record
;
2019-11-12 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                106.709(4)
_cell_angle_beta                 97.475(4)
_cell_angle_gamma                95.961(4)
_cell_formula_units_Z            1
_cell_length_a                   8.9363(5)
_cell_length_b                   15.5536(9)
_cell_length_c                   17.3731(9)
_cell_measurement_reflns_used    119
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.92
_cell_measurement_theta_min      29.48
_cell_volume                     2267.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.1004
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15810
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        66.583
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_min         2.694
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5753
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Dark_Green
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         7723
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1495P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2296
_refine_ls_wR_factor_ref         0.2901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3660
_reflns_number_total             7723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06185a2.cif
_cod_data_source_block           i449
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1560207.cif.
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_cod_database_code               1560207
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              12027
_shelx_hkl_checksum              38151