NIR emissive light-harvesting systems through perovskite passivation and sequential energy transfer for third-level fingerprint imaging.
Zhong, Kaipeng; Lu, Siyu; Guo, Wenting; Su, Junxia; Sun, Shihao; Hai, Jun; Wang, Baodui; Chemical communications (Cambridge, England) 57 (2021) 9434–9437; doi:10.1039/d1cc03006j

data_7128898
_publ_section_title
;
 NIR emissive light-harvesting systems through perovskite passivation and
 sequential energy transfer for third-level fingerprint imaging.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9434
_journal_page_last               9437
_journal_paper_doi               10.1039/d1cc03006j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C59 H51 O18 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C65 H66 N2 O20 Zn'
_chemical_formula_weight         1260.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-12 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                101.724(5)
_cell_angle_beta                 90.576(5)
_cell_angle_gamma                109.974(6)
_cell_formula_units_Z            2
_cell_length_a                   12.3750(9)
_cell_length_b                   13.3822(8)
_cell_length_c                   20.4459(13)
_cell_measurement_reflns_used    2527
_cell_measurement_temperature    291.4(4)
_cell_measurement_theta_max      24.7420
_cell_measurement_theta_min      3.7620
_cell_volume                     3104.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.4(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -48.00  -12.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -57.0000   60.0000 36

  2 omega  -48.00   32.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -57.0000   90.0000 80

  3 omega  -17.00   25.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4273  -99.0000    0.0000 42

  4 omega   -1.00   93.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000  -30.0000 94

  5 omega  -10.00   27.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   77.0000 -180.0000 37

  6 omega  -45.00   46.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -57.0000 -180.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0452592000
_diffrn_orient_matrix_UB_12      -0.0019314000
_diffrn_orient_matrix_UB_13      0.0207033000
_diffrn_orient_matrix_UB_21      -0.0397664000
_diffrn_orient_matrix_UB_22      -0.0437230000
_diffrn_orient_matrix_UB_23      0.0116202000
_diffrn_orient_matrix_UB_31      0.0108362000
_diffrn_orient_matrix_UB_32      -0.0377698000
_diffrn_orient_matrix_UB_33      -0.0264786000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20011
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         3.395
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         12174
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1785
_refine_ls_R_factor_gt           0.0959
_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^)+(0.1128P)^2^+4.3029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5831
_reflns_number_total             12174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03006j2.cif
_cod_data_source_block           zhongkp_0327
_cod_depositor_comments          'Adding full bibliography for 7128898.cif.'
_cod_database_code               7128898
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O80) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Rotating group:
 O21(H21A,H21B), O9(H9A,H9B)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C24(H24A,H24B), C33(H33A,H33B), C41(H41A,H41B), C3CA(H3CA,H3CB)
3.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C34(H34), C8BA(H8BA), C2AA(H2AA), C18(H18), C25(H25), C27(H27),
 C32(H32), C5BA(H5BA), C45(H45), C3AA(H3AA), C5AA(H5AA), C19(H19), C2CA(H2CA),
 C49(H49), C53(H53), C62(H62), C77(H77)
3.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C3BA(H3BA,H3BB,H3BC), C4BA(H4BA,H4BB,H4BC), C6BA(H6BA,
 H6BB,H6BC), C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C),
 C69(H69A,H69B,H69C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C8CA(H8CA,H8CB,
 H8CC)
;
_shelx_res_checksum              37280
_olex2_date_sample_data_collection 2019-04-09
_olex2_submission_special_instructions 'No special instructions were received'