Aqua(4,4'-bipyridine-κ<i>N</i>)bis(1,4-dioxo-1,4-dihydronaphthalen-2-olato-κ^2^<i>O</i>^1^,<i>O</i>^2^)zinc 4,4'-bipyridine monosolvate dihydrate
Silva, Marcos M. P.; Carvalho, Lucas J.; Lanznaster, Maurício; Resende, Jackson A. L. C.; Acta Crystallographica Section E 67 (2011) m1489–m1490; doi:10.1107/S1600536811038682

data_2232149
_publ_section_title
;
 Aqua(4,4'-bipyridine-\k<i>N</i>)bis(1,4-dioxo-1,4-dihydronaphthalen-2-olato-\k^2^<i>O</i>^1^,<i>O</i>^2^)zinc
 4,4'-bipyridine monosolvate dihydrate
;
_journal_coeditor_code           BH2363
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1489
_journal_page_last               m1490
_journal_paper_doi               10.1107/S1600536811038682
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Zn (C10 H5 O3)2 (C10 H8 N2) (H2 O)], C10 H8 N2, 2H2 O'
_chemical_formula_moiety         'C30 H20 N2 O7 Zn, C10 H8 N2, 2(H2 O)'
_chemical_formula_sum            'C40 H32 N4 O9 Zn'
_chemical_formula_weight         778.07
_chemical_name_systematic
;
Aqua(4,4'-bipyridine-\k<i>N</i>)bis(1,4-dioxo-1,4-dihydronaphthalen-2-olato-
\k^2^<i>O</i>^1^,<i>O</i>^2^)zinc 4,4'-bipyridine monosolvate 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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.90(3)
_cell_angle_beta                 88.59(3)
_cell_angle_gamma                89.53(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1448(16)
_cell_length_b                   14.179(3)
_cell_length_c                   15.910(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3
_cell_volume                     1764.8(7)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11283
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.91
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.91
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0191P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                3619
_reflns_number_total             6230
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2363.cif
_cod_data_source_block           I
_cod_original_cell_volume        1764.8(6)
_cod_database_code               2232149
_cod_database_fobs_code          2232149