Coordination versatility of phosphine derivatives of fluoroquinolones. New Cu(I) and Cu(II) complexes and their interactions with DNA.
Bykowska, Aleksandra; Starosta, Radosław; Jezierska, Julia; Jezowska-Bojczuk, Malgorzata; RSC Adv.  (2015) –; doi:10.1039/C5RA07483E

data_7222135
_publ_section_title
;
 Coordination versatility of phosphine derivatives of fluoroquinolones.
 New Cu(I) and Cu(II) complexes and their interactions with DNA.
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA07483E
_journal_year                    2015
_chemical_formula_moiety         ' C42 H36 Cu F N5 O4 P, N O3, 3(H2 O) '
_chemical_formula_sum            'C42 H42 Cu F N6 O10 P'
_chemical_formula_weight         904.32
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-10 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                62.360(10)
_cell_angle_beta                 73.400(10)
_cell_angle_gamma                71.820(10)
_cell_formula_units_Z            2
_cell_length_a                   12.174(2)
_cell_length_b                   13.6130(10)
_cell_length_c                   14.4830(10)
_cell_measurement_reflns_used    5460
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.15
_cell_measurement_theta_min      3.00
_cell_volume                     1991.6(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.505
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.505
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19259
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.505
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         36.590
_diffrn_reflns_theta_min         2.956
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.9248
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2009)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       plate
_exptl_crystal_F_000             938
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0877P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6370
_reflns_number_total             9938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra07483e2.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        ' C42 H42 Cu F N6 O10 P '
_cod_database_code               7222135
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              66978