Visible, Near-Infrared, and Dual-Range Luminescence Spanning the 4f Series Sensitized by a Gallium(III)/Lanthanide(III) Metallacrown Structure.
Salerno, Elvin V.; Eliseeva, Svetlana V.; Schneider, Bernadette L.; Kampf, Jeff W.; Petoud, Stéphane; Pecoraro, Vincent L.; The journal of physical chemistry. A 124 (2020) 10550–10564; doi:10.1021/acs.jpca.0c08819

data_1559699
_publ_section_title
;
 Visible, Near-Infrared, and Dual-Range Luminescence Spanning the 4f
 Series Sensitized by a Gallium(III)/Lanthanide(III) Metallacrown
 Structure.
;
_journal_issue                   50
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              10550
_journal_page_last               10564
_journal_paper_doi               10.1021/acs.jpca.0c08819
_journal_volume                  124
_journal_year                    2020
_chemical_formula_sum            'C243 H236 Ga32 N32 Na4 Nd4 O139'
_chemical_formula_weight         8728.58
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 92.964(2)
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_cell_length_c                   44.8986(9)
_cell_measurement_reflns_used    29665
_cell_measurement_temperature    225(2)
_cell_measurement_theta_max      65.9000
_cell_measurement_theta_min      2.4570
_cell_volume                     16499.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_ambient_temperature      225(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1266
_diffrn_reflns_av_unetI/netI     0.0534
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_diffrn_reflns_Laue_measured_fraction_max 0.986
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_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -53
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
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_diffrn_reflns_theta_min         2.589
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_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            colourless
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_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1591P)^2^+138.8276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3255
_refine_ls_wR_factor_ref         0.3343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25942
_reflns_number_total             30639
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           evs3045nd_sq
_cod_depositor_comments          'Adding full bibliography for 1559699.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559699
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.347
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