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_1565096
_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, 0.197(C2 H6 O1)'
_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_date             2021-07-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-13 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.6840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8286(3)
_cell_length_b                   7.49800(10)
_cell_length_c                   38.7615(6)
_cell_measurement_reflns_used    29712
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      76.693
_cell_measurement_theta_min      4.594
_cell_volume                     5435.03(14)
_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_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            29712
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.693
_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  0.947
_exptl_absorpt_correction_T_min  0.874
_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            'colorless and transparent'
_exptl_crystal_density_diffrn    1.261
_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).'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.00032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         5589
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0437P)^2^+2.3732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4741
_reflns_number_total             5589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1mh01542g2.cif
_cod_data_source_block           A01
_cod_depositor_comments
'Adding full bibliography for 1565093--1565096.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C40.40 H27.20 O0.20'
_cod_database_code               1565096
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.947
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C9B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51) \\sim Ueq, Uanis(O50) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C1B)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(C5B)=Sof(H5B)=
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(C10B)=
 Sof(H10B)=1-FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C10A)=
 Sof(H10A)=FVAR(1)
 Sof(H27)=Sof(C28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=
 Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=Sof(C34B)=Sof(H34B)=Sof(C35B)=
 Sof(C36B)=Sof(H36B)=Sof(C37B)=Sof(H37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=
 Sof(H39B)=Sof(C40B)=1-FVAR(2)
 Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=
 Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=
 Sof(H39A)=Sof(C40A)=FVAR(2)
 Sof(O50)=Sof(H50)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=0.5*FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B)
4.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21), C22(H22),
 C23(H23), C26(H26), C27(H27A), C27(H27), C2A(H2A), C3A(H3A), C5A(H5A),
 C6A(H6A), C7A(H7A), C8A(H8A), C10A(H10A), C2B(H2B), C3B(H3B), C5B(H5B),
 C6B(H6B), C7B(H7B), C8B(H8B), C10B(H10B), C29A(H29A), C30A(H30A), C32A(H32A),
 C33A(H33A), C34A(H34A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A),
 C29B(H29B), C30B(H30B), C32B(H32B), C33B(H33B), C34B(H34B), C36B(H36B),
 C37B(H37B), C38B(H38B), C39B(H39B)
4.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C)
4.d Idealised tetrahedral OH refined as rotating group:
 O50(H50)
;
_shelx_res_checksum              59660
_olex2_submission_special_instructions 'No special instructions were received'