Enantiopure distorted ribbon-shaped nanographene combining two-photon absorption-based upconversion and circularly polarized luminescence.
Cruz, Carlos M.; Márquez, Irene R; Mariz, Inês F A; Blanco, Victor; Sánchez-Sánchez, Carlos; Sobrado, Jesús M; Martín-Gago, José A; Cuerva, Juan M.; Maçôas, Ermelinda; Campaña, Araceli G; Chemical science 9 (2018) 3917–3924; doi:10.1039/c8sc00427g

data_1549069
_publ_section_title
;
 Enantiopure distorted ribbon-shaped nanographene combining two-photon
 absorption-based upconversion and circularly polarized luminescence.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              3917
_journal_page_last               3924
_journal_paper_doi               10.1039/c8sc00427g
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C116 H103 F3 O4 S'
_chemical_formula_weight         1650.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-07-11 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                67.525(3)
_cell_angle_beta                 86.143(3)
_cell_angle_gamma                89.598(3)
_cell_formula_units_Z            2
_cell_length_a                   14.3675(8)
_cell_length_b                   17.3718(11)
_cell_length_c                   18.9206(12)
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.5825
_cell_measurement_theta_min      2.5335
_cell_volume                     4352.9(5)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.30C'
_computing_molecular_graphics    'USCF Chimera 1.10.12 and Ortep3'
_computing_publication_material  'WinGX CIF routines'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41843
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        50.604
_diffrn_reflns_theta_max         50.604
_diffrn_reflns_theta_min         2.533
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_correction_T_min  0.7567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012/1) was used for absorption correction.
wR2(int) was 0.0924 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.7791.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         9165
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0720
_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^)+(0.1074P)^2^+10.9944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7561
_reflns_number_total             9165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00427g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1549068--1549069.cif.'
_cod_database_code               1549069
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              9379