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_8000530
_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, 2(C22 H19 P)'
_chemical_formula_sum            'C44 H38 Br4 Mn P2'
_chemical_formula_weight         1003.26
_chemical_name_systematic        2
_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   geom
_atom_sites_solution_primary     dual
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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      2.5590
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_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        67.684
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_diffrn_reflns_theta_min         2.552
_exptl_absorpt_coefficient_mu    8.058
_exptl_absorpt_correction_T_max  1.00000
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_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'
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_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       needle
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+1.3200P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C41(H41A,H41B)
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),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C43(H43), C44(H44)
;
_shelx_res_checksum              59790
_shelx_hkl_checksum              98263
_olex2_submission_special_instructions 'No special instructions were received'