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_7707310
_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_formula_moiety         'C21 H18 Cl Cu N3 O4'
_chemical_formula_sum            'C21 H18 Cl Cu N3 O4'
_chemical_formula_weight         475.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-12-25
_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                99.591(2)
_cell_angle_beta                 98.741(2)
_cell_angle_gamma                115.625(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1761(3)
_cell_length_b                   9.2338(3)
_cell_length_c                   14.1378(4)
_cell_measurement_reflns_used    6344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2670
_cell_measurement_theta_min      3.2580
_cell_volume                     1030.62(7)
_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 0.975
_diffrn_measured_fraction_theta_max 0.831
_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    -58.00 -33.00   0.50   23.90    --   -9.95 -45.00-108.00   50
  2  \w    -24.00  52.00   0.50   23.90    --   -9.95  45.00  42.00  152
  3  \w    -41.00 -15.00   0.50   23.90    --   10.22 -45.00-108.00   52
  4  \w     31.00  56.00   0.50   23.90    --   10.22  45.00  42.00   50
  5  \w    -55.00 -10.00   0.50   23.90    --   -9.95 125.00 -90.00   90
  6  \w    -58.00  -8.00   0.50   23.90    --   -9.95 125.00   0.00  100
  7  \w    -54.00  11.00   0.50   23.90    --   10.22 -38.00 120.00  130
  8  \w    -14.00  74.00   0.50   23.90    --   10.22  77.00-120.00  176
  9  \w     34.00  59.00   0.50   23.90    --   10.22-125.00 150.00   50
;
_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      -0.0798246000
_diffrn_orient_matrix_UB_12      -0.0366496000
_diffrn_orient_matrix_UB_13      -0.0336157000
_diffrn_orient_matrix_UB_21      0.0381577000
_diffrn_orient_matrix_UB_22      0.0101989000
_diffrn_orient_matrix_UB_23      -0.0401351000
_diffrn_orient_matrix_UB_31      -0.0044929000
_diffrn_orient_matrix_UB_32      -0.0796269000
_diffrn_orient_matrix_UB_33      -0.0048605000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8168
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.820
_diffrn_reflns_theta_min         3.270
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69382
_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            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.056
_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     273
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0438P)^2^+0.5211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3396
_reflns_number_total             3863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00199j2.cif
_cod_data_source_block           Complex-5b
_cod_original_cell_volume        1030.62(6)
_cod_database_code               7707310
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Cu C H N O Cl'
_shelx_estimated_absorpt_t_max   0.792
_shelx_estimated_absorpt_t_min   0.750
_diffrn_oxdiff_ac3_digest_frames
;
01d27877369b9272b0178a1839aa727239000254e6b
;
_diffrn_oxdiff_ac3_digest_hkl
;
01d8d57704021a368b5103a3d391d95db086cc
;
_reflns_odcompleteness_completeness 88.55
_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 Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C21(H21), C9(H9), C3(H3), C20(H20), C4(H4), C7(H7),
 C5(H5), C6(H6)
2.c 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 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.677