van der Waals solid solution crystals for highly efficient in-air photon upconversion under subsolar irradiance.
Enomoto, Riku; Hoshi, Megumi; Oyama, Hironaga; Agata, Hideki; Kurokawa, Shinichi; Kuma, Hitoshi; Uekusa, Hidehiro; Murakami, Yoichi; Materials horizons 8 (2021) 3449–3456; doi:10.1039/d1mh01542g

data_1565094
_publ_section_title
;
 van der Waals solid solution crystals for highly efficient in-air photon
 upconversion under subsolar irradiance.
;
_journal_issue                   12
_journal_name_full               'Materials horizons'
_journal_page_first              3449
_journal_page_last               3456
_journal_paper_doi               10.1039/d1mh01542g
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         'C40 H26, 0.2(C2 H6 O)'
_chemical_formula_sum            'C40.4 H27.2 O0.2'
_chemical_formula_weight         515.82
_chemical_melting_point          526
_chemical_name_systematic
'9-(4-(naphthalen-1-yl)phenyl)-10-(naphthalen-2-yl)anthracene ethanol solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-09-13 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.531(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8241(3)
_cell_length_b                   7.5014(2)
_cell_length_c                   38.7559(8)
_cell_measurement_reflns_used    18516
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      76.420
_cell_measurement_theta_min      4.594
_cell_volume                     5437.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_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  0.0406
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            18516
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.420
_diffrn_reflns_theta_min         4.594
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light pink and transparent'
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       plate
_exptl_crystal_F_000             2170
_exptl_crystal_recrystallization_method
'Recrystallized in a mixture of toluene and ethanol (1:3 by volume),which contained small amount of PtOEP(CAS 31248-39-2), and thenannealed at 90 deg C for 4 days.'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.00033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+1.6321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4318
_reflns_number_total             5403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1mh01542g2.cif
_cod_data_source_block           A03
_cod_depositor_comments
'Adding full bibliography for 1565093--1565096.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1565094
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              41420