High-temperature negative thermal quenching phosphors from molecular-based materials.
Miao, Huixian; Zhou, Yujie; Wang, Pingping; Huang, Zetao; Zhaxi, Wenjiang; Liu, Luying; Duan, Fengnan; Wang, Jinmin; Ma, Xiao; Jiang, Shenlong; Huang, Wei; Zhang, Qun; Wu, Dayu; Chemical communications (Cambridge, England) 59 (2023) 1229–1232; doi:10.1039/d2cc05921e

data_7131158
_publ_section_title
;
 High-temperature negative thermal quenching phosphors from
 molecular-based materials.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1229
_journal_page_last               1232
_journal_paper_doi               10.1039/d2cc05921e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C28 H28 Cu4 I4 N8'
_chemical_formula_sum            'C28 H28 Cu4 I4 N8'
_chemical_formula_weight         1238.34
_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     direct
_audit_creation_date             2021-10-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2022-12-31 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                85.02
_cell_angle_beta                 81.294(2)
_cell_angle_gamma                81.294(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7406(3)
_cell_length_b                   10.0825(3)
_cell_length_c                   20.1649(6)
_cell_measurement_reflns_used    25789
_cell_measurement_temperature    99.9(7)
_cell_measurement_theta_max      29.3700
_cell_measurement_theta_min      2.0570
_cell_volume                     1732.64(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -12.00  86.00   0.50    0.30    --   10.29  57.00 -90.00  196
  2  \w    -64.00 -16.00   0.50    0.30    --  -11.46 114.00 -20.04   96
  3  \w    -63.00 -34.00   0.50    0.30    --  -11.46 111.00  31.00   58
  4  \w    -22.00   7.00   0.50    0.30    --   10.29  37.00 120.00   58
  5  \w    -38.00  64.00   0.50    0.30    --  -11.46  57.00   0.00  204
  6  \w     27.00  91.00   0.50    0.30    --   10.29  37.00 120.00  128
  7  \w     -7.00  34.00   0.50    0.30    --  -11.46 -99.00  90.00   82
  8  \w    -83.00   8.00   0.50    0.30    --  -11.46 -57.00  60.00  182
  9  \w    -87.00 -34.00   0.50    0.30    --  -11.46 -77.00-120.00  106
 10  \w    -31.00  21.00   0.50    0.30    --  -11.46 -77.00-120.00  104
 11  \w    -11.00  20.00   0.50    0.30    --  -11.46 -99.00 -60.00   62
 12  \w      1.00  28.00   0.50    0.30    --   10.29 -99.00   0.00   54
 13  \w     31.00  56.00   0.50    0.30    --   10.29 -99.00   0.00   50
 14  \w      7.00  62.00   0.50    0.30    --   10.29-111.00 -63.00  110
 15  \w     10.00  45.00   0.50    0.30    --   10.29 -77.00-150.00   70
 16  \w    -65.00   7.00   0.50    0.30    --   10.29 -77.00-150.00  144
 17  \w    -65.00  38.00   0.50    0.30    --   10.29 -57.00 150.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0132097000
_diffrn_orient_matrix_UB_12      0.0121753000
_diffrn_orient_matrix_UB_13      -0.0213989000
_diffrn_orient_matrix_UB_21      0.0316904000
_diffrn_orient_matrix_UB_22      -0.0202900000
_diffrn_orient_matrix_UB_23      -0.0111775000
_diffrn_orient_matrix_UB_31      -0.0738919000
_diffrn_orient_matrix_UB_32      -0.0108416000
_diffrn_orient_matrix_UB_33      -0.0033817000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8031
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.309
_diffrn_reflns_theta_min         2.048
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.018
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.374
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.587
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0546P)^2^+11.0340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6109
_reflns_number_total             8031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05921e2.cif
_cod_data_source_block           cp1
_cod_depositor_comments
'Adding full bibliography for 7131158--7131159.cif.'
_cod_database_code               7131158
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.584
_shelx_estimated_absorpt_t_min   0.532
_exptl_crystal_mounting_method
'The title complex was mounted in a sealed capillary.'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5873(14)
 0.4127(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B), C18(H18A,H18B), C25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C28(H28)
;
_shelx_res_checksum              75840
_shelx_hkl_checksum              39436
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.314
_oxdiff_exptl_absorpt_empirical_full_min 0.797