Synthesis, characterization and utility of a series of novel copper(II) complexes as an excellent surface disinfectant against nosocomial infections
., Richa; Kushwaha , Namrata; Negi, Sheetal; Kumar, Ajay; Zangrando, Ennio; Kataria, Ramesh; Saini, Vikram; Dalton Transactions  (2021) –; doi:10.1039/D1DT00199J

data_7707314
_publ_section_title
;
 Synthesis, characterization and utility of a series of novel copper(II)
 complexes as an excellent surface disinfectant against nosocomial
 infections
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT00199J
_journal_year                    2021
_chemical_compound_source        Synthesize
_chemical_formula_moiety         'C28 H25 Cu N3 O4'
_chemical_formula_sum            'C28 H25 Cu N3 O4'
_chemical_formula_weight         531.05
_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   geom
_audit_creation_date             2020-12-26
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_audit_update_record
;
2020-12-26 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.294(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5888(3)
_cell_length_b                   10.4392(4)
_cell_length_c                   27.4486(8)
_cell_measurement_reflns_used    11271
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1530
_cell_measurement_theta_min      3.3570
_cell_volume                     2459.07(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.936
_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    -15.00  20.00   0.50   30.00    --   -9.79 -93.00 159.00   70
  2  \w    -40.00   2.00   0.50   30.00    --   -9.79  93.00 -88.00   84
  3  \w    -15.00  12.00   0.50   30.00    --   10.07  93.00 -88.00   54
  4  \w    -26.00  39.00   0.50   30.00    --   10.07 -93.00 159.00  130
  5  \w    -63.00 -25.00   0.50   30.00    --   -9.79 -57.00 -30.00   76
  6  \w    -80.00   2.00   0.50   30.00    --   -9.79 -19.00-150.00  164
  7  \w     -2.00  61.00   0.50   30.00    --   10.07  38.00 -90.00  126
  8  \w     21.00  46.00   0.50   30.00    --   10.07-125.00 150.00   50
  9  \w    -45.00  24.00   0.50   30.00    --   10.07 -38.00  60.00  138
 10  \w      3.00  40.00   0.50   30.00    --   10.07-125.00  90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0424107000
_diffrn_orient_matrix_UB_12      -0.0510288000
_diffrn_orient_matrix_UB_13      0.0112708000
_diffrn_orient_matrix_UB_21      -0.0697191000
_diffrn_orient_matrix_UB_22      -0.0361273000
_diffrn_orient_matrix_UB_23      0.0011339000
_diffrn_orient_matrix_UB_31      0.0134345000
_diffrn_orient_matrix_UB_32      -0.0265062000
_diffrn_orient_matrix_UB_33      -0.0232465000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1338
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21387
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.317
_diffrn_reflns_theta_min         3.184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0631
_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^)+(0.1031P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3482
_reflns_number_total             5188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00199j2.cif
_cod_data_source_block           Complex-5f
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7707314
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H N O Cu'
_shelx_estimated_absorpt_t_max   0.897
_shelx_estimated_absorpt_t_min   0.866
_diffrn_oxdiff_ac3_digest_frames
;
01af18ba6a43722a29ba74eb340639b60800025f8ba
;
_diffrn_oxdiff_ac3_digest_hkl
;
010d3318f90d1647d571190dae290bb8b4e761
;
_reflns_odcompleteness_completeness 99.49
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C18(H18), C24(H24), C3(H3), C22(H22), C6(H6), C28(H28),
 C4(H4), C5(H5), C19(H19), C25(H25), C20(H20), C27(H27), C26(H26), C21(H21)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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 1.599
_oxdiff_exptl_absorpt_empirical_full_min 0.766