Bis[1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate-κ^2^<i>O</i>^3^,<i>O</i>^4^]bis(nitrato-κ<i>O</i>)copper(II)
Yang, Juan; Yan, Shi-Wei; Ye, Zhong-Li; Xin, Guang-Hua; Chang, Suo-Cheng; Acta Crystallographica Section E 68 (2012) m341–m342; doi:10.1107/S1600536812007830

data_2234011
_publ_section_title
;
 Bis[1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate-\k^2^<i>O</i>^3^,<i>O</i>^4^]bis(nitrato-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           SU2380
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m341
_journal_page_last               m342
_journal_paper_doi               10.1107/S1600536812007830
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (N O3)2 (C17 H18 F N3 O3)2]'
_chemical_formula_moiety         'C34 H36 Cu F2 N8 O12'
_chemical_formula_sum            'C34 H36 Cu F2 N8 O12'
_chemical_formula_weight         850.25
_chemical_name_systematic
;
Bis[1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazin-4-ium-1-yl)-1,4-
dihydroquinoline-3-carboxylate-\k^2^<i>O</i>^3^,<i>O</i>^4^]bis(nitrato-
\k<i>O</i>)copper(II)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.62(3)
_cell_angle_beta                 81.95(3)
_cell_angle_gamma                64.15(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8921(18)
_cell_length_b                   9.863(2)
_cell_length_c                   11.186(2)
_cell_measurement_reflns_used    4702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.87
_cell_volume                     861.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4702
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7854
_exptl_absorpt_correction_T_min  0.7132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             439
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1240P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                2766
_reflns_number_total             2935
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2380.cif
_cod_data_source_block           I
_cod_original_cell_volume        861.1(3)
_cod_database_code               2234011
_cod_database_fobs_code          2234011