A copper(II) complex of 1,10-phenanthroline and enrofloxacin
Recillas-Mota, Jesús; Flores-Alamo, Marcos; Moreno-Esparza, Rafael; Gracia-Mora, Jesús; Acta Crystallographica Section E 63 (2007) m3030–m3031; doi:10.1107/S1600536807057649

data_2216253
_publ_section_title
;
 A copper(II) complex of 1,10-phenanthroline and enrofloxacin
;
_journal_coeditor_code           BH2143
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3030
_journal_page_last               m3031
_journal_paper_doi               10.1107/S1600536807057649
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu (C19 H21 F N3 O3) (C12 H8 N2) (H2 O1)] N O3, 2H2 O'
_chemical_formula_moiety         'C31 H31 Cu F N5 O4 +, N O3 -, 2(H2 O)'
_chemical_formula_sum            'C31 H35 Cu F N6 O9'
_chemical_formula_weight         718.2
_chemical_name_systematic
;
aqua[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-
dihydroquinoline-3-carboxylato](1,10-phenanthroline)copper(II) nitrate
dihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                76.75(3)
_cell_angle_beta                 87.91(3)
_cell_angle_gamma                80.37(2)
_cell_formula_units_Z            2
_cell_length_a                   10.819(4)
_cell_length_b                   12.019(5)
_cell_length_c                   12.968(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.934
_cell_measurement_theta_min      3.838
_cell_volume                     1618.3(12)
_computing_cell_refinement       'XSCANS (Siemens, 1993)'
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        'XSCANS (Siemens, 1993)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6697
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        3.57
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.8534
_exptl_absorpt_correction_T_min  0.8244
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1993)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.4734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                3170
_reflns_number_total             5711
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2143.cif
_cod_data_source_block           I
_cod_database_code               2216253
_cod_database_fobs_code          2216253