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_8000531
_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(C24 H19 P)'
_chemical_formula_sum            'C48 H38 Br4 Mn P2'
_chemical_formula_weight         1051.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.1540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.76490(10)
_cell_length_b                   28.6587(2)
_cell_length_c                   16.20360(10)
_cell_measurement_reflns_used    25963
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      73.5380
_cell_measurement_theta_min      3.1930
_cell_volume                     4396.91(6)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49402
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.035
_diffrn_reflns_theta_min         3.084
_exptl_absorpt_coefficient_mu    7.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54654
_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_density_diffrn    1.588
_exptl_crystal_description       block
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0636P)^2^+4.1760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7848
_reflns_number_total             8796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c02154_si_005.cif
_cod_data_source_block           4
_cod_database_code               8000531
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1.a 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), C20(H20), C21(H21),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48)
;
_shelx_res_checksum              15419
_shelx_hkl_checksum              65188
_olex2_submission_special_instructions 'No special instructions were received'