Bis(μ-4-carboxybenzene-1,2-dicarboxylato)-1:2κ^3^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^;1:2κ^3^<i>O</i>^3^:<i>O</i>^3^,<i>O</i>^4^-bis[1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(piperazin-1-yl)quinoline-3-carboxylato-κ^2^<i>O</i>,<i>O</i>']dizinc(II) hexahydrate
Jun Hong; Acta Crystallographica Section E 63 (2007) m2965–m2965; doi:10.1107/S1600536807055274

data_2216667
_publ_contact_author_address
;
Department of Chemistry
Jilin Normal University
Siping 136000
People's Republic of China
;
_publ_contact_author_email       junhong000@hotmail.com
_publ_contact_author_fax         +86-434-3292154
_publ_contact_author_name        'Jun Hong'
_publ_contact_author_phone       +86-434-3292154
_publ_section_title
;Bis(\m-4-carboxybenzene-1,2-dicarboxylato)-1:2\k^3^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^;1:2\k^3^<i>O</i>^3^:<i>O</i>^3^,<i>O</i>^4^-bis[1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(piperazin-1-yl)quinoline-3-carboxylato-\k^2^<i>O</i>,<i>O</i>']dizinc(II)
 hexahydrate
;
_journal_coeditor_code           NC2071
_journal_date_accepted           2007-11-01
_journal_date_recd_electronic    2007-10-31
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2965
_journal_page_last               m2965
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807055274
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn2 (C16 H18 F N3 O3)2 (C9 H4 O6)2] , 6H2 O'
_chemical_formula_moiety         'C50 H56 F2 N6 O24 Zn2'
_chemical_formula_sum            'C50 H56 F2 N6 O24 Zn2'
_chemical_formula_weight         1293.75
_chemical_name_systematic
;
Bis(\m-4-carboxybenzene-1,2-dicarboxylato)-
1:2\k^3^O^3^,O^4^:O^3^;1:2\k^3^O^3^:O^3^,O^4^-
bis[1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(piperazin-1-yl)quinoline-3-
carboxylato-\k^2^<i>O</i>,<i>O</i>']
dizinc(II) hexahydrate
;
_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           SHELXL97
_cell_angle_alpha                66.95(3)
_cell_angle_beta                 87.62(3)
_cell_angle_gamma                61.97(3)
_cell_formula_units_Z            1
_cell_length_a                   11.296(2)
_cell_length_b                   11.764(2)
_cell_length_c                   12.398(3)
_cell_measurement_reflns_used    13057
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.14
_cell_volume                     1317.4(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX 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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13057
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.8310
_exptl_absorpt_correction_T_min  0.7444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5989
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.990
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0604P)^2^+0.9168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                5274
_reflns_number_total             5989
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2071.cif
_cod_data_source_block           I
_cod_original_cell_volume        1317.3(5)
_cod_database_code               2216667
_cod_database_fobs_code          2216667