Single-component solid state white-light emission and photoluminescence color tuning of a Cd(ii) complex and its application as a luminescence thermometer
Miao, Jinling; Nie, Yong; Li, Yexin; Qin, Chengyuan; Ren, Yifan; Xu, Chunyue; Yan, Meijing; Liu, Kexin; Liu, Guangning; Journal of Materials Chemistry C 7 (2019) 13454–; doi:10.1039/C9TC04033A

data_7237965
_publ_section_title
;
 Single-component solid state white-light emission and photoluminescence
 color tuning of a Cd(ii) complex and its application as a luminescence
 thermometer
;
_journal_issue                   43
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              13454
_journal_paper_doi               10.1039/C9TC04033A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C42 H30 Cd3 O12'
_chemical_formula_sum            'C42 H30 Cd3 O12'
_chemical_formula_weight         1063.86
_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
_audit_creation_date             2019-04-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-14 deposited with the CCDC.	2019-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                76.698(3)
_cell_angle_beta                 81.519(2)
_cell_angle_gamma                78.513(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9832(2)
_cell_length_b                   10.0012(4)
_cell_length_c                   11.0442(4)
_cell_measurement_reflns_used    8401
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7450
_cell_measurement_theta_min      3.7950
_cell_volume                     940.89(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     -3.00  85.00   1.00    8.41    --   16.17  37.00   0.00   88
  2  \w    -53.00  35.00   1.00    8.41    --   16.17 -37.00 120.00   88
  3  \w    -53.00  85.00   1.00    8.41    --   16.17   0.00 -30.00  138
  4  \w    -67.00 -14.00   1.00    8.41    --  -16.64 120.00 179.00   53
  5  \w    -87.00 -36.00   1.00    8.41    --  -16.64 153.00 -22.00   51
  6  \w    -25.00  22.00   1.00    8.41    --  -16.64 -99.00  90.00   47
  7  \w    -51.00  -4.00   1.00    8.41    --   16.17 -57.00 -60.00   47
  8  \w    -13.00  88.00   1.00    8.41    --   16.17  19.00 120.00  101
  9  \w    -15.00  43.00   1.00    8.41    --   16.01 -77.00 -30.00   58
 10  \w      5.00  76.00   1.00    8.41    --   16.01  57.00-180.00   71
 11  \w    -19.00  15.00   1.00    8.41    --  -16.48 -99.00-150.00   34
 12  \w    -78.00 -53.00   1.00    8.41    --  -16.48 138.00  43.48   25
 13  \w     -1.00  83.00   1.00    8.41    --   16.01  57.00  30.00   84
 14  \w     35.00  88.00   1.00    8.41    --   16.01 178.00 -30.00   53
 15  \w    -68.00 -15.00   1.00    8.41    --  -16.48 121.00 179.00   53
 16  \w    -25.00  22.00   1.00    8.41    --  -16.48 -99.00 -30.00   47
 17  \w    -76.00 -24.00   1.00    8.41    --  -16.48 135.00 101.79   52
 18  \w    -75.00 -24.00   1.00    8.41    --  -16.48 134.00 -85.80   51
 19  \w    -25.00  22.00   1.00    8.41    --  -16.48 -99.00   0.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0107296000
_diffrn_orient_matrix_UB_12      0.0597533000
_diffrn_orient_matrix_UB_13      -0.0490212000
_diffrn_orient_matrix_UB_21      -0.0116924000
_diffrn_orient_matrix_UB_22      0.0435818000
_diffrn_orient_matrix_UB_23      0.0441404000
_diffrn_orient_matrix_UB_31      0.0794646000
_diffrn_orient_matrix_UB_32      0.0015332000
_diffrn_orient_matrix_UB_33      -0.0073394000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22321
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.040
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0173P)^2^+0.7653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3320
_reflns_number_total             3850
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04033a2.cif
_cod_data_source_block           20190401_mjl_sal_cd
_cod_database_code               7237965
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Cd'
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C13(H13), C19(H19), C17(H17), C7(H7), C2(H2), C14(H14),
 C4(H4), C18(H18), C5(H5), C3(H3), C10(H10), C12(H12), C11(H11)
;
_shelx_res_checksum              89599
_olex2_date_sample_data_collection 2019-04-01
_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 1.188
_oxdiff_exptl_absorpt_empirical_full_min 0.885