Poly[[bis[μ~2~-1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydroquinoline-3-carboxylato]copper(II)] dihydrate]
Zhe An; Rui-Hai Cui; Rong-Shun Wang; Acta Crystallographica Section E 63 (2007) m1066–m1067; doi:10.1107/S1600536807011580

data_2212861
_publ_section_title
;Poly[[bis[\m~2~-1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydroquinoline-3-carboxylato]copper(II)]
 dihydrate]
;
_journal_coeditor_code           EZ2065
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1066
_journal_page_last               m1067
_journal_paper_doi               10.1107/S1600536807011580
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C17 H17 F N3 O3)2] , 2H2 O'
_chemical_formula_moiety         'C34 H34 Cu F2 N6 O6 , 2H2 O'
_chemical_formula_sum            'C34 H38 Cu F2 N6 O8'
_chemical_formula_weight         760.24
_chemical_name_systematic
;
Poly[[bis[\m~2~-1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-
dihydroquinoline-3-carboxylato]copper(II)] dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.5270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7108(3)
_cell_length_b                   21.8212(11)
_cell_length_c                   13.4418(7)
_cell_measurement_reflns_used    8399
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.8
_cell_volume                     1641.29(15)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8429
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3045
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.046P)^2^+1.495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.096
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                2409
_reflns_number_total             3045
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2065.cif
_cod_data_source_block           I
_cod_original_cell_volume        1641.28(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212861
_cod_database_fobs_code          2212861