Anomalous thermally-activated NIR emission of ESIPT modulated Nd-complexes for optical fiber sensing devices.
Sun, Si-Si; Zhang, Jian-Hua; Wang, Zheng; Yu, Yong-Qin; Zhu, Cheng-Yi; Pan, Mei; Su, Cheng-Yong; Chemical communications (Cambridge, England) 54 (2018) 6304–6307; doi:10.1039/c8cc02345j

data_7121791
_publ_section_title
;
 Anomalous thermally-activated NIR emission of ESIPT modulated
 Nd-complexes for optical fiber sensing devices.
;
_journal_issue                   49
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6304
_journal_page_last               6307
_journal_paper_doi               10.1039/c8cc02345j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C36 H32 F3 N4 Nd O10'
_chemical_formula_sum            'C36 H32 F3 N4 Nd O10'
_chemical_formula_weight         881.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                70.926(4)
_cell_angle_beta                 88.066(4)
_cell_angle_gamma                72.035(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1306(5)
_cell_length_b                   11.4102(6)
_cell_length_c                   17.3413(7)
_cell_measurement_reflns_used    7030
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2880
_cell_measurement_theta_min      4.2460
_cell_volume                     1797.08(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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    -69.00  32.00   1.00    1.50    --  -41.14  57.00 -60.00  101
  2  \w   -108.00 -17.00   1.00    1.50    --  -41.14 -57.00 150.00   91
  3  \w     30.00 139.00   1.00    2.60    --  106.40 -77.00 -90.00  109
  4  \w     73.00 107.00   1.00    2.60    --  106.40 -95.00  30.00   34
  5  \w     58.00 108.00   1.00    2.60    --  106.40 -95.00 120.00   50
  6  \w     37.00 135.00   1.00    2.60    --  106.40 -61.00 120.00   98
  7  \w    109.00 167.00   1.00    2.60    --  106.40  77.00  60.00   58
  8  \w     68.00 108.00   1.00    2.60    --  106.40 -95.00-150.00   40
  9  \w     37.00  94.00   1.00    2.60    --  106.40 -45.00 -90.00   57
 10  \w     38.00 132.00   1.00    2.60    --  106.40 -45.00   0.00   94
 11  \w     25.00  50.00   1.00    2.60    --  106.40 -95.00-150.00   25
 12  \w     18.00 170.00   1.00    2.60    --  106.40   0.00-120.00  152
 13  \w   -128.00 -34.00   1.00    1.50    --  -41.14 178.00 -60.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1477533000
_diffrn_orient_matrix_UB_12      0.0643021000
_diffrn_orient_matrix_UB_13      -0.0429053000
_diffrn_orient_matrix_UB_21      -0.0318556000
_diffrn_orient_matrix_UB_22      -0.1295647000
_diffrn_orient_matrix_UB_23      0.0390220000
_diffrn_orient_matrix_UB_31      -0.0534203000
_diffrn_orient_matrix_UB_32      0.0416300000
_diffrn_orient_matrix_UB_33      0.0743069000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10543
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        65.994
_diffrn_reflns_theta_max         65.994
_diffrn_reflns_theta_min         4.266
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       block
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0616P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5947
_reflns_number_total             6225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc02345j2.cif
_cod_data_source_block           exp_2297
_cod_depositor_comments          'Adding full bibliography for 7121791.cif.'
_cod_database_code               7121791
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.241
_shelx_estimated_absorpt_t_min   0.192
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22), C24(H24), C26(H26), C29(H29), C32(H32),
  C35(H35)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.217
_oxdiff_exptl_absorpt_empirical_full_min 0.623