New Cu(i) square grid-type and Ni(ii) triangle-type complexes: synthesis and characterization of effective binders of DNA and serum albumins
Szymańska, Martyna; Kubicki, Maciej; Roviello, Giovanni N.; Consiglio, Giuseppe; Fik-Jaskółka, Marta A.; Patroniak, Violetta; Dalton Transactions  (2022) –; doi:10.1039/D2DT02271K

data_7711485
_publ_section_title
;
 New Cu(i) square grid-type and Ni(ii) triangle-type complexes: synthesis
 and characterization of effective binders of DNA and serum albumins
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02271K
_journal_year                    2022
_chemical_formula_moiety
;
2(C86 H88 N16 Ni3 O2), 11(Cl O4), F6 P, 2(C2 H3 N), C H4 O, 4(H2 O)
;
_chemical_formula_sum            'C177 H194 Cl11 F6 N34 Ni6 O53 P'
_chemical_formula_weight         4532.73
_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_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-20 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                112.743(4)
_cell_angle_beta                 91.517(3)
_cell_angle_gamma                117.701(4)
_cell_formula_units_Z            1
_cell_length_a                   18.3597(7)
_cell_length_b                   18.4990(7)
_cell_length_c                   21.3107(8)
_cell_measurement_reflns_used    11883
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26.7050
_cell_measurement_theta_min      3.4900
_cell_volume                     5718.5(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45102
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.078
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       prism
_exptl_crystal_F_000             2342
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.693
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         20107
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0818
_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^)+(0.1388P)^2^+3.6374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2296
_refine_ls_wR_factor_ref         0.2482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13671
_reflns_number_total             20107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02271k2.cif
_cod_data_source_block           C2
_cod_original_cell_volume        5718.5(4)
_cod_database_code               7711485
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              88258
_shelx_hkl_checksum              80517
_shelx_fab_checksum              79360