Selectivity of a thiosemicarbazonatocopper(ii) complex towards duplex RNA. Relevant noncovalent interactions both in solid state and solution.
Gil-García, Rubén; Ugalde, María; Busto, Natalia; Lozano, Héctor J; Leal, José M; Pérez, Begoña; Madariaga, Gotzon; Insausti, Maite; Lezama, Luis; Sanz, Roberto; Gómez-Sainz, Lidia M; García, Begoña; García-Tojal, Javier; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18704–18718; doi:10.1039/c6dt02907h

data_7041052
_publ_section_title
;
 Selectivity of a thiosemicarbazonatocopper(ii) complex towards duplex
 RNA. Relevant noncovalent interactions both in solid state and solution.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18704
_journal_page_last               18718
_journal_paper_doi               10.1039/c6dt02907h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C38 H37 Cl Cu4 N26 O4 S4, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C38 H41 Cl3 Cu4 N26 O14 S4'
_chemical_formula_weight         1574.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-05-09T09:29:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-06-06 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.41(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.564(5)
_cell_length_b                   22.845(18)
_cell_length_c                   17.255(10)
_cell_measurement_temperature    293(2)
_cell_volume                     6084(6)
_computing_cell_refinement       'CELL (Stoe & Cie, 1998b)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1998a)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1998c)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3732
_diffrn_reflns_Laue_measured_fraction_full 0.96
_diffrn_reflns_Laue_measured_fraction_max 0.96
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43420
_diffrn_reflns_point_group_measured_fraction_full 0.96
_diffrn_reflns_point_group_measured_fraction_max 0.96
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.144
_exptl_absorpt_coefficient_mu    1.73
_exptl_absorpt_correction_T_max  0.9191
_exptl_absorpt_correction_T_min  0.7984
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_crystal_colour            'dark blue-greenish'
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       prism
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.39
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.665
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         10296
_refine_ls_number_restraints     281
_refine_ls_restrained_S_all      0.668
_refine_ls_R_factor_all          0.3031
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0003P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.155
_reflns_number_gt                1928
_reflns_number_total             10296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02907h2.cif
_cod_data_source_block           comp2
_cod_depositor_comments
'Adding full bibliography for 7041051--7041054.cif.'
_cod_database_code               7041052