Photoluminescence Behavior of Zero-Dimensional Manganese Halide Tetrahedra Embedded in Conjugated Organic Matrices
Fu, Pengfei; Sun, Yuling; Xia, Zhiguo; Xiao, Zewen; The Journal of Physical Chemistry Letters  (2021) 7394–7399; doi:10.1021/acs.jpclett.1c02154

data_8000528
_publ_section_title
;
 Photoluminescence Behavior of Zero-Dimensional Manganese Halide
 Tetrahedra Embedded in Conjugated Organic Matrices
;
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              7394
_journal_page_last               7399
_journal_paper_doi               10.1021/acs.jpclett.1c02154
_journal_year                    2021
_chemical_formula_moiety         'Br4 Mn, C44 H38 P2'
_chemical_formula_sum            'C44 H38 Br4 Mn P2'
_chemical_formula_weight         1003.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
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_cell_measurement_theta_min      4.4220
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_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      249.97(10)
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            74426
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.958
_diffrn_reflns_theta_min         4.388
_exptl_absorpt_coefficient_mu    7.913
_exptl_absorpt_correction_T_max  3.463
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+2.4721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22)
;
_shelx_res_checksum              65797
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_olex2_submission_original_sample_id 3
_olex2_submission_special_instructions 'No special instructions were received'