Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(oxalato-κ^2^<i>O</i>,<i>O</i>')zinc(II) pentahydrate
Šestan Jurić, Marijana; Planinić, Pavica; Giester, Gerald; Acta Crystallographica Section E 62 (2006) m2826–m2829; doi:10.1107/S1600536806040086

data_2210975
_publ_section_title
;Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(oxalato-\k^2^<i>O</i>,<i>O</i>')zinc(II)
 pentahydrate
;
_journal_coeditor_code           EM3002
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2826
_journal_page_last               m2829
_journal_paper_doi               10.1107/S1600536806040086
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C2 O4) (C10 H8 N2)2], 5H2 O'
_chemical_formula_moiety         'C22 H16 N4 O4 Zn, 5H2 O'
_chemical_formula_structural     'Zn (C10 H8 N2)2 (C2 O4) (H2 O)5'
_chemical_formula_sum            'C22 H26 N4 O9 Zn'
_chemical_formula_weight         555.84
_chemical_name_systematic
;
Bis(2,2'-bipyridine)(oxalato-O,O')zinc(II) pentahydrate
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.001(2)
_cell_length_b                   22.834(5)
_cell_length_c                   10.854(2)
_cell_measurement_reflns_used    7450
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      33.37
_cell_measurement_theta_min      3.40
_cell_volume                     2410.7(9)
_computing_cell_refinement       'DENZO-SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius Collect Software (Hooft, 1998)'
_computing_data_reduction        DENZO-SCALEPACK
_computing_molecular_graphics
;
PLATON (Spek, 2003), ORTEP-3 (Farrugia, 1997), MERCURY (Macrae <i>et al.</i>,
 2006)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      200(3)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.782
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14262
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.37
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.729
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7328
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0702P)^2^+0.1838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                5698
_reflns_number_total             7328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3002.cif
_cod_data_source_block           I
_cod_original_cell_volume        2410.7(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210975
_cod_database_fobs_code          2210975