Aquabis[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylato]zinc(II) dihydrate
Wei Qi; Jing Huang; Zhe An; Acta Crystallographica Section E 64 (2008) m302–m302; doi:10.1107/S1600536807068298

data_2217414
_publ_section_title
;Aquabis[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylato]zinc(II)
 dihydrate
;
_journal_coeditor_code           BI2272
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m302
_journal_page_last               m302
_journal_paper_doi               10.1107/S1600536807068298
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C17 H19 F N3 O3)2 (H2 O)] , 2H2 O'
_chemical_formula_moiety         'C34 H40 F2 N6 O7 Zn , 2H2 O'
_chemical_formula_sum            'C34 H44 F2 N6 O9 Zn'
_chemical_formula_weight         784.12
_chemical_name_systematic
;
Aquabis[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-
1,4-dihydroquinoline-3-carboxylato]zinc(II) 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.933(2)
_cell_angle_beta                 102.8390(10)
_cell_angle_gamma                111.6990(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0046(6)
_cell_length_b                   10.9372(6)
_cell_length_c                   18.2738(14)
_cell_measurement_reflns_used    1700
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.14
_cell_measurement_theta_min      2.37
_cell_volume                     1765.4(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9009
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.8739
_exptl_absorpt_correction_T_min  0.7332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.572
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6138
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0881P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                4177
_reflns_number_total             6138
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2272.cif
_cod_data_source_block           I
_cod_database_code               2217414
_cod_database_fobs_code          2217414