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_1549068
_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            'C140.5 H113.5 Cl5.5 O1.5'
_chemical_formula_weight         2020.78
_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                94.998(2)
_cell_angle_beta                 108.991(2)
_cell_angle_gamma                92.221(2)
_cell_formula_units_Z            2
_cell_length_a                   15.3025(6)
_cell_length_b                   16.0955(6)
_cell_length_c                   22.2445(9)
_cell_measurement_reflns_used    9098
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.117
_cell_measurement_theta_min      3.062
_cell_volume                     5147.8(4)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.37A'
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64348
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        59.291
_diffrn_reflns_theta_max         59.291
_diffrn_reflns_theta_min         2.112
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.7357.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         14785
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1531P)^2^+14.7263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2829
_refine_ls_wR_factor_ref         0.3003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11698
_reflns_number_total             14785
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00427g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1549068--1549069.cif.'
_cod_original_formula_sum        'C140.50 H113.50 Cl5.50 O1.50'
_cod_database_code               1549068
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.495
_shelx_estimated_absorpt_t_max   0.930
_shelx_res_checksum              3513
_shelx_fab_checksum              90880