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_7707313
_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         'C21 H18 Br Cu N3 O4'
_chemical_formula_sum            'C21 H18 Br Cu N3 O4'
_chemical_formula_weight         519.84
_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_primary     direct
_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                98.566(2)
_cell_angle_beta                 98.464(2)
_cell_angle_gamma                115.332(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0332(3)
_cell_length_b                   9.2739(3)
_cell_length_c                   14.3155(4)
_cell_measurement_reflns_used    8146
_cell_measurement_temperature    152(5)
_cell_measurement_theta_max      27.3230
_cell_measurement_theta_min      3.3970
_cell_volume                     1041.57(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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      152(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9806
_diffrn_measured_fraction_theta_max 0.9225
_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    -77.00 -52.00   0.50    9.14    --   -9.95 163.00  64.00   50
  2  \w    -49.00 -24.00   0.50    9.14    --   -9.95 117.00 -85.00   50
  3  \w     -1.00  24.00   0.50    9.14    --   10.22-117.00-172.00   50
  4  \w     43.00  80.00   0.50    9.14    --   10.22-163.00  37.00   74
  5  \w    -20.00   6.00   0.50    9.14    --   -9.95  57.00-120.00   52
  6  \w    -57.00  -4.00   0.50    9.14    --   -9.95 125.00-180.00  106
  7  \w    -23.00  46.00   0.50    9.14    --   -9.95  38.00 -60.00  138
  8  \w    -57.00 -14.00   0.50    9.14    --   -9.95 125.00   0.00   86
  9  \w    -33.00   1.00   0.50    9.14    --   10.22 117.00 -41.81   68
 10  \w    -15.00  74.00   0.50    9.14    --   10.22  77.00-180.00  178
 11  \w    -37.00 -12.00   0.50    9.14    --   10.22 125.00 -90.20   50
 12  \w    -48.00 -22.00   0.50    9.14    --   10.22 -57.00-150.00   52
 13  \w     14.00  40.00   0.50    9.14    --   10.22-125.00 150.00   52
 14  \w    -15.00  10.00   0.50    9.14    --   10.22 -57.00-150.00   50
 15  \w    -13.00  41.00   0.50    9.14    --   10.22 -99.00  30.00  108
 16  \w      1.00  57.00   0.50    9.14    --   10.22  38.00 150.00  112
 17  \w    -59.00  22.00   0.50    9.14    --   10.22 -19.00 -60.00  162
 18  \w    -54.00   3.00   0.50    9.14    --   10.22 -19.00  30.00  114
;
_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      -0.0460352000
_diffrn_orient_matrix_UB_12      -0.0355082000
_diffrn_orient_matrix_UB_13      0.0336882000
_diffrn_orient_matrix_UB_21      0.0727435000
_diffrn_orient_matrix_UB_22      0.0478252000
_diffrn_orient_matrix_UB_23      0.0384699000
_diffrn_orient_matrix_UB_31      -0.0241146000
_diffrn_orient_matrix_UB_32      0.0635522000
_diffrn_orient_matrix_UB_33      0.0066254000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14784
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         3.19
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58518
_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_density_diffrn    1.6574
_exptl_crystal_description       block
_exptl_crystal_F_000             522.3375
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.8383
_refine_diff_density_min         -0.7612
_refine_diff_density_rms         0.1057
_refine_ls_d_res_high            0.7721
_refine_ls_d_res_low             6.3761
_refine_ls_goodness_of_fit_ref   1.0276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0276
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3478
_reflns_number_total             4368
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt00199j2.cif
_cod_data_source_block           Complex-5c
_cod_database_code               7707313
_chemical_oxdiff_formula         'Cu C H N O Br '
_diffrn_oxdiff_ac3_digest_frames
;
013c747468dc842fdd6678ab95834d7e5500027dc1c
;
_diffrn_oxdiff_ac3_digest_hkl
;
0116f695376f318780a3af1733557ff2a05baa
;
_reflns_odcompleteness_completeness 99.56
_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:
 C18(H18), C17(H17), C20(H20), C21(H21), C9(H9), C3(H3), C7(H7), C4(H4),
 C6(H6), C5(H5)
2.c Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C14(H14a,H14b,H14c)
;
_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 2.401
_oxdiff_exptl_absorpt_empirical_full_min 0.678