Triaqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(5-nitroisophthalato-κ<i>O</i>^1^)zinc(II) monohydrate
Hao, Lujiang; Liu, Xia; Acta Crystallographica Section E 64 (2008) m1498–; doi:10.1107/S1600536808035174

data_2220076
_publ_section_title
;Triaqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(5-nitroisophthalato-\k<i>O</i>^1^)zinc(II)
 monohydrate
;
_journal_coeditor_code           BI2306
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1498
_journal_paper_doi               10.1107/S1600536808035174
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C8 H3 N O6) (C10 H8 N2) (H2 O)3], H2 O'
_chemical_formula_moiety         'C18 H17 N3 O9 Zn, H2 O'
_chemical_formula_sum            'C18 H19 N3 O10 Zn'
_chemical_formula_weight         502.73
_chemical_name_systematic
;
Triaqua(2,2'-bipyridine-\k^2^N,N')(5-nitroisophthalato-\kO^1^)zinc(II)
monohydrate
;
_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
_cell_angle_alpha                90.024(10)
_cell_angle_beta                 87.670(10)
_cell_angle_gamma                74.720(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5200(10)
_cell_length_b                   10.6700(15)
_cell_length_c                   12.8300(15)
_cell_measurement_reflns_used    3801
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.59
_cell_volume                     992.2(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5594
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.720
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0817P)^2^+1.7563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                3240
_reflns_number_total             3801
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2306.cif
_cod_data_source_block           I
_cod_database_code               2220076
_cod_database_fobs_code          2220076