New Insights into Mn-Mn Coupling Interaction-Directed Photoluminescence Quenching Mechanism in Mn<sup>2+</sup>-Doped Semiconductors.
Liu, Yong; Zhang, Jiaxu; Han, Bing; Wang, Xiang; Wang, Zhiqiang; Xue, Chaozhuang; Bian, Guoqing; Hu, Dandan; Zhou, Rui; Li, Dong-Sheng; Wang, Zhenxing; Ouyang, Zhongwen; Li, Mingde; Wu, Tao; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c00156

data_4134542
_publ_section_title
;
 New Insights into Mn-Mn Coupling Interaction-Directed Photoluminescence
 Quenching Mechanism in Mn<sup>2+</sup>-Doped Semiconductors.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00156
_journal_year                    2020
_chemical_formula_moiety         'In16 Mn4 S43 Sb6'
_chemical_formula_sum            'In16 Mn4 S43 Sb6'
_chemical_formula_weight         4166.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.4300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.053(2)
_cell_length_b                   24.7960(14)
_cell_length_c                   37.323(2)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    120
_cell_measurement_theta_max      15.8595
_cell_measurement_theta_min      2.2572
_cell_volume                     34254(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       '\f and \w scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60467
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        15.892
_diffrn_reflns_theta_max         15.892
_diffrn_reflns_theta_min         2.144
_exptl_absorpt_coefficient_mu    3.848
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       decahedral
_exptl_crystal_F_000             15024.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.630
_exptl_transmission_factor_min   0.505
_refine_diff_density_max         1.452
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8174
_refine_ls_number_restraints     870
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0446
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5904
_reflns_number_total             8174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00156_si_003.cif
_cod_data_source_block           MCOF-7
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi-scan ' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4134542
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              53213
_shelx_hkl_checksum              28841
_shelx_fab_checksum              90627
_platon_squeeze_void_probe_radius 1.20