Design, synthesis and structure of a trinuclear copper(ii) complex having a Cu3OH core with regard to aspects of antiproliferative activity and magnetic properties
Mandal, Naba Kr; Nandi, Sudeshna; Benmansour, Samia; Gómez-García, Carlos J.; Acharya, Krishnendu; Naskar, Jnan Prakash; New Journal of Chemistry 48 (2024) 5782–5796; doi:10.1039/D3NJ04859D

data_7063047
_publ_section_title
;
 Design, synthesis and structure of a trinuclear copper(ii) complex having
 a Cu3OH core with regard to aspects of antiproliferative activity and
 magnetic properties
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5782
_journal_page_last               5796
_journal_paper_doi               10.1039/D3NJ04859D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety
'C27 H27 Br3 Cl Cu3 N9 O8 S3, Cl O4, H2 O, 1[CH4O]'
_chemical_formula_sum            'C28 H33 Br3 Cl2 Cu3 N9 O14 S3'
_chemical_formula_weight         1317.077
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2023-12-14
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.12.04 svn.r209d9fb2 for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-02-20 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                85.11(4)
_cell_angle_beta                 85.25(2)
_cell_angle_gamma                74.26(2)
_cell_formula_units_Z            2
_cell_length_a                   8.140(5)
_cell_length_b                   14.632(10)
_cell_length_c                   19.569(11)
_cell_measurement_reflns_used    3820
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.47
_cell_volume                     2231(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      144.97
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.1578
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24437
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9985
_diffrn_reflns_theta_full        20.9991
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    4.435
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_description       needle
_exptl_crystal_F_000             1303.063
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.5671
_refine_diff_density_min         -0.7822
_refine_diff_density_rms         0.1772
_refine_ls_d_res_high            0.9917
_refine_ls_d_res_low             8.2565
_refine_ls_goodness_of_fit_ref   1.0791
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     547
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0791
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1372
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3404
_reflns_number_total             4784
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3nj04859d3.cif
_cod_data_source_block           mo_JPN120422_0m_a
_cod_depositor_comments          'Adding full bibliography for 7063047.cif.'
_cod_database_code               7063047
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Riding coordinates:
 O13(H13e,H13d)
4.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C16(H16), C17(H17), C5(H5), C8(H8), C23(H23), C26(H26), C7(H7),
 C25(H25)
4.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C2(H2a,H2b,H2c), C13(H13a,H13b,H13c), C20(H20a,H20b,
 H20c), C22(H22a,H22b,H22c), C4(H4a,H4b,H4c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'