Triaqua(2,2'-bipyridine <i>N</i>,<i>N</i>'-dioxide-κ^2^<i>O</i>,<i>O</i>')(5-nitrobenzene-1,3-dicarboxylato-κ<i>O</i>^1^)zinc(II)
Lu, Hui-Juan; Wang, Fang-Ming; Acta Crystallographica Section E 65 (2009) m660–; doi:10.1107/S1600536809015451

data_2222011
_publ_section_title
;Triaqua(2,2'-bipyridine
 <i>N</i>,<i>N</i>'-dioxide-\k^2^<i>O</i>,<i>O</i>')(5-nitrobenzene-1,3-dicarboxylato-\k<i>O</i>^1^)zinc(II)
;
_journal_coeditor_code           GK2207
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m660
_journal_paper_doi               10.1107/S1600536809015451
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C8 H3 N O6) (C10 H8 N2 O2) (H2 O)3]'
_chemical_formula_moiety         'C18 H17 N3 O11 Zn'
_chemical_formula_sum            'C18 H17 N3 O11 Zn'
_chemical_formula_weight         516.72
_chemical_name_systematic
;
Triaqua(2,2'-bipyridine
<i>N</i>,<i>N</i>'-dioxide-\k^2^<i>O</i>,<i>O</i>')(5-nitrobenzene-1,3-
dicarboxylato-\k<i>O</i>^1^)zinc(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                87.217(3)
_cell_angle_beta                 88.436(3)
_cell_angle_gamma                87.006(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3040(14)
_cell_length_b                   10.7036(18)
_cell_length_c                   11.6546(19)
_cell_measurement_reflns_used    1831
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.53
_cell_volume                     1032.9(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6281
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.523
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3604
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0678P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                2737
_reflns_number_total             3604
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2207.cif
_cod_data_source_block           I
_cod_database_code               2222011
_cod_database_fobs_code          2222011