Micelle-modulated reactivity of novel copper(ii) complexes with reduced l-histidine Schiff bases as mimic carboxylesterases
Ni, Tong; Zhang, Qin; Wang, Xiuyang; Xu, Bin; Zhou, Shengbin; Zhang, Kaiming; Jiang, Weidong; New Journal of Chemistry 48 (2024) 8445–8453; doi:10.1039/D4NJ00486H

data_7063145
_publ_section_title
;
 Micelle-modulated reactivity of novel copper(ii) complexes with reduced
 l-histidine Schiff bases as mimic carboxylesterases
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8445
_journal_page_last               8453
_journal_paper_doi               10.1039/D4NJ00486H
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C28 H30 Cu2 N6 O6, 2(C2 H6 O S), C7 H8'
_chemical_formula_sum            'C39 H50 Cu2 N6 O8 S2'
_chemical_formula_weight         922.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-01-29 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.727(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.6411(15)
_cell_length_b                   13.1656(10)
_cell_length_c                   11.8497(12)
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      69.5470
_cell_measurement_theta_min      4.3970
_cell_volume                     2439.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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    -61.00  34.00   1.00    8.00    --  -38.45  77.00-120.00   95
  2  \w    -41.00  -6.00   1.00    8.00    --  -38.45 125.00  60.00   35
  3  \w    107.00 175.00   1.00   15.00    --  103.61  30.00-180.00   68
  4  \w    105.00 177.00   1.00   15.00    --  103.61 125.00  30.00   72
  5  \w    104.00 175.00   1.00   15.00    --  103.61  77.00 -90.00   71
  6  \w     21.00  87.00   1.00   15.00    --  103.61 -94.00  60.00   66
  7  \w    -57.00 -31.00   1.00    8.00    --  -40.20 125.00 -30.00   26
  8  \w    -21.00   5.00   1.00    8.00    --   40.20 -77.00-150.00   26
  9  \w     37.00  87.00   1.00    8.00    --   40.20-125.00-180.00   50
 10  \w     22.00  47.00   1.00   15.00    --  103.61 -94.00 -90.00   25
 11  \w     23.00 101.00   1.00   15.00    --  103.61 -94.00-180.00   78
 12  \w     81.00 106.00   1.00   15.00    --  103.61 -94.00 -90.00   25
 13  \w    149.00 175.00   1.00   15.00    --  103.61  77.00-120.00   26
 14  \w    145.00 176.00   1.00   15.00    --  103.61  77.00 120.00   31
 15  \w     86.00 112.00   1.00   15.00    --  103.61  45.00  90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0610140000
_diffrn_orient_matrix_UB_12      -0.0348254000
_diffrn_orient_matrix_UB_13      0.0933831000
_diffrn_orient_matrix_UB_21      -0.0719606000
_diffrn_orient_matrix_UB_22      0.0655972000
_diffrn_orient_matrix_UB_23      -0.0518804000
_diffrn_orient_matrix_UB_31      -0.0285153000
_diffrn_orient_matrix_UB_32      -0.0903991000
_diffrn_orient_matrix_UB_33      -0.0739285000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4448
_diffrn_reflns_point_group_measured_fraction_full 0.643
_diffrn_reflns_point_group_measured_fraction_max 0.643
_diffrn_reflns_theta_full        66.585
_diffrn_reflns_theta_max         66.585
_diffrn_reflns_theta_min         3.730
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.10(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0634
_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^)+(0.1394P)^2^+1.5046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.2008
_reflns_Friedel_coverage         0.244
_reflns_Friedel_fraction_full    0.265
_reflns_Friedel_fraction_max     0.265
_reflns_number_gt                2258
_reflns_number_total             2769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00486h2.cif
_cod_data_source_block           cu
_cod_depositor_comments
'Adding full bibliography for 7063145--7063146.cif.'
_cod_database_code               7063145
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.787
_shelx_estimated_absorpt_t_min   0.671
_diffrn_oxdiff_digest_frames
;
011399b66582471ed92922cfdebe77f1fb00756577a
;
_diffrn_oxdiff_digest_hkl
;
010c9cb79b9701fb3192ef7757902d29f88cc0
;
_reflns_odcompleteness_completeness 98.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H15A(0.5) H15B(0.5) H15C(0.5)
3.a Riding coordinates:
 C15(H15A,H15B,H15C), C20(H20A,H20B,H20C), C7(H7A,H7B,H7C), C21(H21A,H21B,H21C)
3.b Ternary CH refined with riding coordinates:
 N1(H1), C10(H10)
3.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C11(H11A,H11B)
3.d Aromatic/amide H refined with riding coordinates:
 N3(H3), C14(H14), C2(H2), C3(H3A), C13(H13), C5(H5), C19(H19), C18(H18),
 C17(H17)
;
_shelx_res_checksum              14643
_shelx_hkl_checksum              37667
_shelx_fab_checksum              90438
_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 1.474
_oxdiff_exptl_absorpt_empirical_full_min 0.679