Color-tunable ultralong room temperature phosphorescence from EDTA.
Zheng, Haoyue; Wang, Yanying; Cao, Peisheng; Wu, Peng; Chemical communications (Cambridge, England) 57 (2021) 3575–3578; doi:10.1039/d1cc00207d

data_7128004
_publ_section_title
;
 Color-tunable ultralong room temperature phosphorescence from EDTA.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3575
_journal_page_last               3578
_journal_paper_doi               10.1039/d1cc00207d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '0.25(C40 H80 N8 Na8 O40)'
_chemical_formula_sum            'C10 H20 N2 Na2 O10'
_chemical_formula_weight         374.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-13
_audit_creation_method
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2020-12-20 deposited with the CCDC.	2021-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9072(6)
_cell_length_b                   8.9556(5)
_cell_length_c                   15.9942(11)
_cell_measurement_reflns_used    1114
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5380
_cell_measurement_theta_min      3.2760
_cell_volume                     1419.08(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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_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 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details
;
  1 omega  -37.00    0.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773   77.0000   30.0000 37

  2 omega   -9.00   25.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5086   77.0000 -180.0000 34

  3 omega   16.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5086   77.0000 -150.0000 69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0699970000
_diffrn_orient_matrix_UB_12      -0.0147157000
_diffrn_orient_matrix_UB_13      -0.0044981000
_diffrn_orient_matrix_UB_21      0.0001739000
_diffrn_orient_matrix_UB_22      0.0388635000
_diffrn_orient_matrix_UB_23      -0.0386172000
_diffrn_orient_matrix_UB_31      0.0151429000
_diffrn_orient_matrix_UB_32      0.0673970000
_diffrn_orient_matrix_UB_33      0.0213330000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3871
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.151
_diffrn_reflns_theta_min         3.274
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_F_000             784
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1636
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0454P)^2^+0.3103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1155
_reflns_number_total             1636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00207d2.cif
_cod_data_source_block           201013_s2_zhy
_cod_depositor_comments          'Adding full bibliography for 7128004.cif.'
_cod_database_code               7128004
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         c12h12n2o3na1
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 O1-H1
 1 with sigma of 0.02
 O2-H1
 2.646 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1B,H1C), C3(H3A,H3B), C4(H4A,H4B)
;
_shelx_res_checksum              46800
_olex2_submission_special_instructions 'No special instructions were received'