A double ouroboros-shaped noncovalent molecular dimer
Kedia, Moon; Soumya, K. R.; Phukon, Upasana; Mishra, Isha; Borkar, Reema L.; Vengadeshwaran, Palanichamy; Bhol, Mamina; Sathiyendiran, Malaichamy; CrystEngComm 25 (2023) 2518–2522; doi:10.1039/D3CE00264K

data_7246568
_publ_section_title
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 A double ouroboros-shaped noncovalent molecular dimer
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_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2518
_journal_page_last               2522
_journal_paper_doi               10.1039/D3CE00264K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C45 H39 N9 S3.1[CHCl3]'
_chemical_formula_sum            'C45 H39 N9 S3'
_chemical_formula_weight         802.03
_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-2018/3
_audit_update_record
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2023-04-05 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                65.064(3)
_cell_angle_beta                 71.346(3)
_cell_angle_gamma                81.023(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1814(3)
_cell_length_b                   14.2429(4)
_cell_length_c                   16.0263(5)
_cell_measurement_reflns_used    10782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.9940
_cell_measurement_theta_min      1.9200
_cell_volume                     2192.11(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42010
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.923
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       Block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0047(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7719
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0686P)^2^+1.0542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4831
_reflns_number_total             7719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00264k2.cif
_cod_data_source_block           TEt
_cod_depositor_comments
'Adding full bibliography for 7246566--7246568.cif.'
_cod_database_code               7246568
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              86159
_shelx_hkl_checksum              30984
_shelx_fab_checksum              38097