Single-photon upconversion in 6-pentaceneone crystal from bulk to ultrathin flakes.
Huang, Yue-E; Wang, Xing-Zhi; Hu, Peng; Qi, Xing-Hui; Huang, Xiao-Ying; Kloc, Christian; Wu, Xiaohui; Du, Ke-Zhao; Nanoscale 12 (2020) 6227–6232; doi:10.1039/d0nr00306a

data_1557342
_publ_section_title
;
 Single-photon upconversion in 6-pentaceneone crystal from bulk to
 ultrathin flakes.
;
_journal_issue                   11
_journal_name_full               Nanoscale
_journal_page_first              6227
_journal_page_last               6232
_journal_paper_doi               10.1039/d0nr00306a
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C22 H14 O'
_chemical_formula_sum            'C22 H14 O'
_chemical_formula_weight         294.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-03-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2019-04-02 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.727(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5602(4)
_cell_length_b                   14.7939(9)
_cell_length_c                   14.8216(9)
_cell_measurement_reflns_used    2401
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8950
_cell_measurement_theta_min      3.8590
_cell_volume                     1437.80(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17319
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         3.398
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.81274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       sheet
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 1009 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5614
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0808P)^2^+0.0199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1827
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                3097
_reflns_number_total             5614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr00306a2.cif
_cod_data_source_block           x
_cod_depositor_comments          'Adding full bibliography for 1557342.cif.'
_cod_database_code               1557342
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43)
;
_shelx_res_checksum              24680
_olex2_submission_special_instructions 'No special instructions were received'