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_7716078
_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
'C44 H56 Cu4 N4 O12, 4(Cl O4), 4(C3 H7 N O), H2 O'
_chemical_formula_sum            'C56 H86 Cl4 Cu4 N8 O33'
_chemical_formula_weight         1795.28
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-05-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-09-13 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.036(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.885(6)
_cell_length_b                   19.154(7)
_cell_length_c                   25.451(9)
_cell_measurement_reflns_used    13279
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      68.457
_cell_measurement_theta_min      2.930
_cell_volume                     7442(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      171.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77683
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.457
_diffrn_reflns_theta_min         2.930
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         13279
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0776
_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^)+(0.0844P)^2^+45.9040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11777
_reflns_number_total             13279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00357h2.cif
_cod_data_source_block           2_CCDC1
_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_cell_volume        7443(5)
_cod_database_code               7716078
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O11-H11
 0.87 with sigma of 0.01
 O31-H31
 0.87 with sigma of 0.01
 O71-H71
 0.87 with sigma of 0.01
 O51-H51
 0.87 with sigma of 0.01
 C12-H11
 1.940971 with sigma of 0.02
 Cu1-H11
 2.714085 with sigma of 0.02
 C32-H31
 1.931732 with sigma of 0.02
 Cu2-H31
 2.692721 with sigma of 0.02
 C72-H71
 1.937558 with sigma of 0.02
 Cu4-H71
 2.697143 with sigma of 0.02
 C52-H51
 1.930855 with sigma of 0.02
 Cu3-H51
 2.710195 with sigma of 0.02
3.a Free rotating group:
 O1(H1A,H1B)
3.b Ternary CH refined with riding coordinates:
 C12(H12), C52(H52), C32(H32), C72(H72)
3.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C53(H53A,H53B), C33(H33A,H33B), C73(H73A,H73B)
3.d Aromatic/amide H refined with riding coordinates:
 C55(H55), C35(H35), C15(H15), C75(H75), C37(H37), C19(H19), C39(H39),
 C79(H79), C77(H77), C102(H102), C78(H78), C38(H38), C18(H18), C17(H17),
 C58(H58), C59(H59), C92(H92), C57(H57), C112(H112), C122(H122)
3.e Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C22(H22A,H22B,H22C), C63(H63A,H63B,H63C), C62(H62A,H62B,
 H62C), C43(H43A,H43B,H43C), C23(H23A,H23B,H23C), C83(H83A,H83B,H83C), C42(H42A,
 H42B,H42C), C115(H11A,H11B,H11C), C114(H11D,H11E,H11F), C104(H10A,H10B,H10C),
 C94(H94A,H94B,H94C), C105(H10D,H10E,H10F), C95(H95A,H95B,H95C), C125(H12A,H12B,
 H12C), C124(H12D,H12E,H12F)
;
_shelx_res_checksum              99111
_olex2_submission_special_instructions 'No special instructions were received'