Synthesis, Crystal Structure, DNA-Binding and Magnetism of Copper 15-Metallacrown-5 Complexes Based on Glycinehydroxamic Acid Ligand
Meng, Yanxia; Yang, Hua; Li, DaCheng; Zeng, Suyuan; Chen, Guifang; Li, Shengli; Dou, Jianmin; RSC Adv.  (2016) –; doi:10.1039/C6RA05239H

data_7225121
_publ_section_title
;
 Synthesis, Crystal Structure, DNA-Binding and Magnetism of Copper
 15-Metallacrown-5 Complexes Based on Glycinehydroxamic Acid Ligand
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA05239H
_journal_year                    2016
_chemical_formula_moiety
'{Gd(OAc)(H2O)[15-MCCu(N)glyha-5] (H2O)3}?2NO3?5H2O'
_chemical_formula_sum            'C12 H41 Cu5 Gd N12 O27'
_chemical_formula_weight         1260.52
_chemical_name_common            metallacrown
_chemical_name_systematic
'{Gd(OAc)(H2O)[15-MCCu(N)glyha-5] (H2O)3}?2NO3?5H2O'
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-19 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                101.321(6)
_cell_angle_beta                 107.610(6)
_cell_angle_gamma                106.655(7)
_cell_formula_units_Z            2
_cell_length_a                   10.5669(8)
_cell_length_b                   12.3139(9)
_cell_length_c                   16.1763(10)
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4630
_cell_measurement_theta_min      2.9930
_cell_volume                     1827.4(3)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.1245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11689
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.509
_exptl_absorpt_coefficient_mu    4.758
_exptl_absorpt_correction_T_max  0.5165
_exptl_absorpt_correction_T_min  0.2398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_preparation       'Magnetic properties,DNA interaction'
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.790
_refine_diff_density_min         -3.309
_refine_diff_density_rms         0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     1422
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+26.4100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5055
_reflns_number_total             6459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra05239h2.cif
_cod_data_source_block           exp_6326
_cod_original_cell_volume        1827.4(2)
_cod_database_code               7225121
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.240
_shelx_estimated_absorpt_t_max   0.516
_shelx_res_checksum              29795