UV-assisted photochemical transformation of a tetranuclear copper(II) complex: a DFT supported study on β-lactamase inhibitory activity towards antibiotic resistance.
Biswas, Sneha; Karim, Suhana; Bhunia, Pradip; Banerjee, Soumadip; Das, Abhijit K.; Das, Debasis; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9979–9994; doi:10.1039/d4dt00357h

data_7716077
_publ_section_title
;
 UV-assisted photochemical transformation of a tetranuclear copper(II)
 complex: a DFT supported study on &#x3b2;-lactamase inhibitory activity
 towards antibiotic resistance.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9979
_journal_page_last               9994
_journal_paper_doi               10.1039/d4dt00357h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C11 H17.2 Cl3.8 Cu2 N O5, H2 O'
_chemical_formula_sum            'C11 H19.2 Cl3.8 Cu2 N O6'
_chemical_formula_weight         523.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-03-27
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_audit_update_record
;
2024-03-29 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 134.046(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.390(6)
_cell_length_b                   11.810(4)
_cell_length_c                   20.204(5)
_cell_measurement_reflns_used    5740
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.359
_cell_measurement_theta_min      2.740
_cell_volume                     3840(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39379
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.359
_diffrn_reflns_theta_min         2.740
_exptl_absorpt_coefficient_mu    2.769
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2102
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5740
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0744P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3158
_reflns_number_total             5740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00357h2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716077--7716078.cif.
;
_cod_original_formula_sum        'C11 H19.20 Cl3.80 Cu2 N O6'
_cod_database_code               7716077
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O11-H11
 0.85 with sigma of 0.01
 O11-H11A
 0.85 with sigma of 0.01
 C12A-H11
 1.956675 with sigma of 0.02
 Cu1-H11
 2.685767 with sigma of 0.02
 C12B-H11A
 1.933016 with sigma of 0.02
 Cu1-H11A
 2.703651 with sigma of 0.02
3. Others
 Fixed Sof: H11(0.56) H11A(0.44) H13A(0.56) H13B(0.56) H13C(0.44) H13D(0.44)
 H23A(0.56) H23B(0.56) H23C(0.56) H23D(0.44) H23E(0.44) H23F(0.44) H18(0.2)
 Cl4(0.8) C12A(0.56) H12A(0.56) C12B(0.44) H12B(0.44)
4.a Free rotating group:
 O1(H,HA)
4.b Rotating group:
 O2(H2A,H2B), O3(H3A,H3B)
4.c Ternary CH refined with riding coordinates:
 C12A(H12A), C12B(H12B)
4.d Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C13(H13C,H13D)
4.e Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C19(H19), C18(H18)
4.f Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C23(H23D,H23E,H23F)
;
_shelx_res_checksum              33222
_olex2_submission_special_instructions 'No special instructions were received'