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_7237966
_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         'C38 H32 Cd2 N4 O8'
_chemical_formula_sum            'C38 H32 Cd2 N4 O8'
_chemical_formula_weight         897.47
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-06-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-24 deposited with the CCDC.	2019-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.837(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5936(5)
_cell_length_b                   8.8231(3)
_cell_length_c                   16.1379(6)
_cell_measurement_reflns_used    3877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6580
_cell_measurement_theta_min      3.6370
_cell_volume                     1766.79(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -25.00   55.00   1.0000    5.4350
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -99.0000    0.0000 80

  2 omega  -11.00   83.00   1.0000    5.4350
omega____ theta____ kappa____ phi______ frames
    -       15.8569   77.0000  150.0000 94

  3 omega  -46.00   54.00   1.0000    5.4350
omega____ theta____ kappa____ phi______ frames
    -      -16.9507   19.0000  -30.0000 100

  4 omega  -51.00   -2.00   1.0000    5.4350
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -57.0000  150.0000 49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0571148000
_diffrn_orient_matrix_UB_12      0.0019142000
_diffrn_orient_matrix_UB_13      0.0052113000
_diffrn_orient_matrix_UB_21      0.0010069000
_diffrn_orient_matrix_UB_22      -0.0798330000
_diffrn_orient_matrix_UB_23      -0.0046291000
_diffrn_orient_matrix_UB_31      -0.0032658000
_diffrn_orient_matrix_UB_32      0.0086536000
_diffrn_orient_matrix_UB_33      -0.0440584000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11203
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         2.991
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.490
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3594
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0361P)^2^+5.0572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2896
_reflns_number_total             3594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04033a2.cif
_cod_data_source_block           150527_mjl_wyl_40
_cod_original_cell_volume        1766.78(12)
_cod_database_code               7237966
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O Cd'
_shelx_estimated_absorpt_t_max   0.805
_shelx_estimated_absorpt_t_min   0.645
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Rigid bond restraints
 Cd1, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cd1, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C6) = Uanis(C7) = Uanis(C12) = Uanis(C11) = Uanis(C10) = Uanis(C9) =
Uanis(C8)
4.a Rotating group:
 N2(H2B,H2A)
4.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C2(H2), C4(H4), C5(H5), C1(H1), C15(H15), C13(H13), C17(H17),
 C16(H16), C11(H11), C6(H6), C8(H8), C9(H9), C10(H10)
;
_shelx_res_checksum              34477
_olex2_submission_special_instructions 'No special instructions were received'