Self-assembled π-conjugated organic nanoplates: from hexagonal to triangular motifs
Martínez-Tong, Daniel E.; Gbabode, Gabin; Ruzié, Christian; Chattopadhyay, Basab; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Sferrazza, Michele; RSC Advances 6 (2016) 44921–; doi:10.1039/C6RA06431K

data_7236212
_publ_section_title
;
 Self-assembled \p-conjugated organic nanoplates: from hexagonal to
 triangular motifs
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              44921
_journal_paper_doi               10.1039/C6RA06431K
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C26 H6 F26 S2'
_chemical_formula_weight         876.43
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-15 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.343(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   53.119(8)
_cell_length_b                   5.8356(6)
_cell_length_c                   9.0022(13)
_cell_measurement_reflns_used    1664
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.6025
_cell_measurement_theta_min      4.9300
_cell_volume                     2778.4(6)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9621
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.76
_diffrn_reflns_theta_min         5.02
_exptl_absorpt_coefficient_mu    3.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular shard'
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2742
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+2.8229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                1755
_reflns_number_total             2742
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6ra06431k2.cif
_cod_data_source_block           newc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7236212