A self-assembled M2L4 cage incorporating electron-rich 9-(1,3-dithiol-2-ylidene)fluorene units
Croué, V.; Krykun, S.; Allain, M.; Morille, Y.; Aubriet, F.; Carré, V.; Voitenko, Z.; Goeb, S.; Sallé, M.; New J. Chem. 41 (2017) 3238–; doi:10.1039/C7NJ00062F

data_7056066
_publ_section_title
;
 A self-assembled M2L4 cage incorporating electron-rich
 9-(1,3-dithiol-2-ylidene)fluorene units
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              3238
_journal_paper_doi               10.1039/C7NJ00062F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C42 H40 N2 S4'
_chemical_formula_sum            'C42 H40 N2 S4'
_chemical_formula_weight         701
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-07-15T15:30:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-11-04 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.5699(7)
_cell_length_b                   37.5699(7)
_cell_length_c                   5.3064(1)
_cell_measurement_reflns_used    4346
_cell_measurement_temperature    293.0(1)
_cell_measurement_theta_max      74.652
_cell_measurement_theta_min      3.699
_cell_volume                     7490.0(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.0(1)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            15624
_diffrn_reflns_theta_full        73
_diffrn_reflns_theta_max         75.35
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.3043
_exptl_crystal_size_mid          0.0726
_exptl_crystal_size_min          0.0565
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7536
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1344P)^2^+2.7634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.205
_refine_ls_wR_factor_ref         0.2286
_reflns_number_gt                5562
_reflns_number_total             7536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj00062f2.cif
_cod_data_source_block           vc594
_cod_depositor_comments
'Adding full bibliography for 7056066--7056067.cif.'
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               7056066