Modulation of DNA Binding by Reversible Metal-Controlled Molecular Reorganizations of Scorpiand-like Ligands
Mario Inclán; M. Teresa Albelda; Juan C. Frías; Salvador Blasco; Begoña Verdejo; Carolina Serena; Clàudia Salat-Canela; Maria Luisa Díaz; Antonio García-España; Enrique García-España; Journal of the American Chemical Society 134 (2012) 9644–9656; doi:10.1021/ja300538s

data_4118041
_publ_contact_author             'Enrique Garc\'ia-Espa\~na'
_publ_contact_author_email       Enrique.Garcia-Es@uv.es
_publ_section_title
;
 Modulation of DNA Binding by Reversible Metal-Controlled Molecular
 Reorganizations of Scorpiand-like Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9644
_journal_page_last               9656
_journal_paper_doi               10.1021/ja300538s
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C28 H33 Cu N5, 2(Cl O4)'
_chemical_formula_sum            'C28 H33 Cl2 Cu N5 O8'
_chemical_formula_weight         702.04
_chemical_name_common            '[Cu(pytren-a)](ClO4)2'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.246(9)
_cell_length_b                   10.8069(17)
_cell_length_c                   35.036(7)
_cell_measurement_reflns_used    1787
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.2384
_cell_measurement_theta_min      2.2869
_cell_volume                     11831(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2461
_diffrn_reflns_av_sigmaI/netI    0.8178
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            39044
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.9347
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             5800
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.153
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.755
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1531
_refine_ls_number_reflns         19875
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      0.767
_refine_ls_R_factor_all          0.3494
_refine_ls_R_factor_gt           0.1197
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2866
_reflns_number_gt                3723
_reflns_number_total             19875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300538s_si_002_1.cif
_cod_data_source_block           cupytrena
_cod_original_cell_volume        11831(4)
_cod_original_sg_symbol_Hall     'P -2c -2a'
_cod_database_code               4118041