A novel copper(II) complex with 1,10-phenanthroline and ciprofloxacin
Drevenšek, Petra; Leban, Ivan; Turel, Iztok; Giester, Gerald; Tillmanns, Ekkehart; Acta Crystallographica Section C 59 (2003) m376–m378; doi:10.1107/S0108270103016330

data_2013424
_publ_section_title
;
 A novel copper(II) complex with 1,10-phenanthroline and ciprofloxacin
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m376
_journal_page_last               m378
_journal_paper_doi               10.1107/S0108270103016330
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Cu Cl (C17 H18 F N3 O3) (C12 H8 N2)] Cl , 2H2 O'
_chemical_formula_moiety         'C29 H26 Cl Cu F N5 O3 + , Cl - , 2H2 O'
_chemical_formula_sum            'C29 H30 Cl2 Cu F N5 O5'
_chemical_formula_weight         682.03
_chemical_name_systematic
;
chloro[1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(piperazin-4-ium-1-yl)-3-
quinolinecarboxylate-\k^2^O^3^,O^4^](1,10-phenanthroline-\k^2^N,N')copper
chloride dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                66.672(5)
_cell_angle_beta                 73.054(5)
_cell_angle_gamma                80.190(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8567(5)
_cell_length_b                   11.1494(5)
_cell_length_c                   13.2873(10)
_cell_measurement_reflns_used    7979
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.04
_cell_volume                     1410.00(15)
_computing_cell_refinement
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_molecular_graphics
'PLATON (Spek, 1998) and ORTEP-3 (Farrugia, 1999b)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999a)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 0.055
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Nonius KappaCCD (with Oxford Cryosystems Cryostream Cooler)'
_diffrn_measurement_method       \w
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15579
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             702.0
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       0.0036(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0331P)^2^+1.0139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                4894
_reflns_number_total             5551
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1021.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1410.0(2)
_cod_database_code               2013424
_cod_database_fobs_code          2013424