Photophysical properties of a D-π-A Schiff base and its applications in the detection of metal ions.
Kang, Yang; Liao, Zhuang; Wu, Min; Li, Sai; Fang, De-Cai; Zheng, Xiang-Jun; Jin, Lin-Pei; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13730–13738; doi:10.1039/c8dt03179g

data_7047415
_publ_section_title
;
 Photophysical properties of a D-\p-A Schiff base and its applications in
 the detection of metal ions.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13730
_journal_page_last               13738
_journal_paper_doi               10.1039/c8dt03179g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C26 H28 Cu N6 O2, C4 H8 O'
_chemical_formula_sum            'C30 H36 Cu N6 O3'
_chemical_formula_weight         592.19
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-12-19 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.326(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3591(3)
_cell_length_b                   8.3292(2)
_cell_length_c                   23.2265(7)
_cell_measurement_reflns_used    5500
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0100
_cell_measurement_theta_min      5.6390
_cell_volume                     2748.61(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_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    -66.00  32.00   1.00    1.00    --  -41.49  37.00-150.00   98
  2  \w     25.00  97.00   1.00    1.00    --   41.49-125.00-180.00   72
  3  \w     58.00 100.00   1.00    6.00    --  107.52 -94.00-120.00   42
  4  \w     59.00  86.00   1.00    1.00    --   41.49-125.00   0.00   27
  5  \w     35.00 125.00   1.00    6.00    --  107.52 -61.00 -30.00   90
  6  \w    113.00 166.00   1.00    6.00    --  107.52  45.00 -30.00   53
  7  \w    108.00 160.00   1.00    6.00    --  107.52 125.00 -30.00   52
  8  \w    150.00 177.00   1.00    6.00    --  107.52 125.00 120.00   27
  9  \w     79.00 177.00   1.00    6.00    --  107.52  77.00  90.00   98
 10  \w     34.00 113.00   1.00    6.00    --  107.52-125.00-150.00   79
 11  \w   -111.00 -41.00   1.00    1.00    --  -41.49 -37.00 -30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0701042000
_diffrn_orient_matrix_UB_12      0.1353383000
_diffrn_orient_matrix_UB_13      -0.0078803000
_diffrn_orient_matrix_UB_21      -0.0336986000
_diffrn_orient_matrix_UB_22      0.0940130000
_diffrn_orient_matrix_UB_23      0.0502568000
_diffrn_orient_matrix_UB_31      0.0755393000
_diffrn_orient_matrix_UB_32      -0.0838822000
_diffrn_orient_matrix_UB_33      0.0436900000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10846
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.488
_diffrn_reflns_theta_min         3.412
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light black'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       needle
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0478
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4780
_reflns_number_total             5372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03179g2.cif
_cod_data_source_block           20170814b
_cod_depositor_comments
'Adding full bibliography for 7047415--7047416.cif.'
_cod_database_code               7047415
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CHNOCu
_shelx_estimated_absorpt_t_max   0.930
_shelx_estimated_absorpt_t_min   0.666
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C21(H21A,H21B), C23(H23A,H23B), C27(H27A,H27B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C15(H15), C17(H17), C18(H18), C20(H20)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              77054
_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 1.398
_oxdiff_exptl_absorpt_empirical_full_min 0.625