Aqua(2,2'-bipyridyl)bis(furan-2-carboxylato)zinc(II)
Ai, Chang-Chun; Xiang, Jiang-Feng; Li, Ming; Yuan, Liang-Jie; Acta Crystallographica Section E 63 (2007) m565–m566; doi:10.1107/S1600536807001791

data_2212139
_publ_section_title
;
 Aqua(2,2'-bipyridyl)bis(furan-2-carboxylato)zinc(II)
;
_journal_coeditor_code           DN2110
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m565
_journal_page_last               m566
_journal_paper_doi               10.1107/S1600536807001791
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C5 H3 O3)2 (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C20 H16 N2 O7 Zn'
_chemical_formula_sum            'C20 H16 N2 O7 Zn'
_chemical_formula_weight         461.72
_chemical_name_systematic
;
Aqua(2,2'-bipyridyl)bis(furan-2-carboxylato)zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 96.0160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8540(5)
_cell_length_b                   17.0280(10)
_cell_length_c                   16.3700(10)
_cell_measurement_reflns_used    4453
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      1.73
_cell_volume                     1900.0(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10995
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.8776
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0527P)^2^+0.0586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                3489
_reflns_number_total             4134
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2110.cif
_cod_data_source_block           I
_cod_original_cell_volume        1900.1(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2212139
_cod_database_fobs_code          2212139