The effect of potential supramolecular-bond promoters on the DNA-interacting abilities of copper-terpyridine compounds.
Grau, Jordi; Brissos, Rosa F.; Salinas-Uber, Jorge; Caballero, Ana B.; Caubet, Amparo; Roubeau, Olivier; Korrodi-Gregório, Luís; Pérez-Tomás, Ricardo; Gamez, Patrick; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16061–16072; doi:10.1039/c5dt02211h

data_7036060
_publ_section_title
;
 The effect of potential supramolecular-bond promoters on the
 DNA-interacting abilities of copper-terpyridine compounds.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16061
_journal_page_last               16072
_journal_paper_doi               10.1039/c5dt02211h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C26 H21 Cu N4 O5, N O3, C H4 O'
_chemical_formula_sum            'C27 H25 Cu N5 O9'
_chemical_formula_weight         627.07
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-09 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_measurement_temperature    150(2)
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_cell_volume                     5318.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
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_diffrn_radiation_monochromator  'silicon 111'
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_diffrn_radiation_type           synchrotron
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_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0648
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_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            56092
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        33.000
_diffrn_reflns_theta_max         33.073
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_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            green
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_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         15461
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+5.1924P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12624
_reflns_number_total             15461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02211h2.cif
_cod_data_source_block           ntpycu
_cod_depositor_comments
'Adding full bibliography for 7036058--7036060.cif.'
_cod_database_code               7036060
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2013-2
_shelx_res_checksum              84241