Experimental and computational investigation of heteroatom substitution in nucleolytic Cu(II) cyclen complexes for balancing stability and redox activity.
Hormann, Jan; Verbitsky, Olga; Zhou, Xiaoyu; Battistella, Beatrice; van der Meer, Margarete; Sarkar, Biprajit; Zhao, Cunyuan; Kulak, Nora; Dalton transactions (Cambridge, England : 2003) 52 (2023) 3176–3187; doi:10.1039/d2dt03284h

data_7712138
_publ_section_title
;
 Experimental and computational investigation of heteroatom substitution
 in nucleolytic Cu(II) cyclen complexes for balancing stability and redox
 activity.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3176
_journal_page_last               3187
_journal_paper_doi               10.1039/d2dt03284h
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C8 H18 Cu N3 O3 S2, N O3'
_chemical_formula_sum            'C8 H18 Cu N4 O6 S2'
_chemical_formula_weight         393.92
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-08-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2017-08-15 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1896(2)
_cell_length_b                   12.3669(3)
_cell_length_c                   12.9821(3)
_cell_measurement_reflns_used    8418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.318
_cell_measurement_theta_min      2.979
_cell_volume                     1452.28(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11688
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1171 before and 0.0330 after correction.
The Ratio of minimum to maximum transmission is 0.7971.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.5902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                3364
_reflns_number_total             3568
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d2dt03284h2.cif
_cod_data_source_block           jh_n2s2_a
_cod_depositor_comments          'Adding full bibliography for 7712138.cif.'
_cod_database_code               7712138
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1A(0.02) H1B(0.02) H2A(0.019) H2B(0.019) H3A(0.017) H3B(0.017)
 H4A(0.016) H4B(0.016) H5A(0.016) H5B(0.016) H6A(0.016) H6B(0.016) H7A(0.016)
 H7B(0.016) H8A(0.018) H8B(0.018)
 Fixed X: H1A(0.1319) H1B(-0.0419) H2A(-0.0907) H2B(0.0466) H3A(0.262)
 H3B(0.3394) H4A(0.3542) H4B(0.4907) H5A(0.6124) H5B(0.4738) H6A(0.5233)
 H6B(0.5282) H7A(0.2871) H7B(0.274) H8A(0.0555) H8B(0.0365)
 Fixed Y: H1A(0.2185) H1B(0.2107) H2A(0.1331) H2B(0.0678) H3A(0.0111)
 H3B(0.0835) H4A(0.1191) H4B(0.0918) H5A(0.2839) H5B(0.2725) H6A(0.4572)
 H6B(0.4502) H7A(0.4988) H7B(0.3698) H8A(0.5241) H8B(0.4319)
 Fixed Z: H1A(0.6826) H1B(0.6848) H2A(0.5209) H2B(0.584) H3A(0.4973)
 H3B(0.4202) H4A(0.6393) H4B(0.5819) H5A(0.6588) H5B(0.7181) H6A(0.7105)
 H6B(0.5878) H7A(0.762) H7B(0.7518) H8A(0.664) H8B(0.7471)
;
_olex2_submission_special_instructions 'No special instructions were received'