Poly[[bis(μ-1,4-dihydro-1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,8-naphthyridine-3-carboxylato)cadmium(II)] trihydrate]
Le-Hua Zhang; Zhe An; Ying-Ji Wang; Wei Qi; Ling Zhu; Acta Crystallographica Section E 62 (2006) m2816–m2817; doi:10.1107/S1600536806039663

data_2211130
_publ_section_title
;Poly[[bis(\m-1,4-dihydro-1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,8-naphthyridine-3-carboxylato)cadmium(II)]
 trihydrate]
;
_journal_coeditor_code           NG2107
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2816
_journal_page_last               m2817
_journal_paper_doi               10.1107/S1600536806039663
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C15 H16 F1 N4 O3)2], 3H2 O'
_chemical_formula_moiety         'C30 H32 Cd F2 N8 O6, 3H2 O'
_chemical_formula_sum            'C30 H38 Cd F2 N8 O9'
_chemical_formula_weight         805.08
_chemical_name_systematic
;
Poly[[bis(\m-1,4-dihydro-1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-
1,8-naphtyridine-3-carboxylato)cadmium(II)] trihydrate]
;
_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                 98.5220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.5628(3)
_cell_length_b                   22.2025(13)
_cell_length_c                   13.5034(8)
_cell_measurement_reflns_used    8360
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.78
_cell_volume                     1649.36(16)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8360
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.8845
_exptl_absorpt_correction_T_min  0.8309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.456
_refine_ls_extinction_coef       0.0029(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+1.1028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                2417
_reflns_number_total             2915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2107.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211130
_cod_database_fobs_code          2211130