Diaqua-<i>trans</i>-bis(pyridazine-3-carboxylato-κ^2^<i>O,N</i>)zinc(II)
Gryz, Michał; Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 60 (2004) m1481–m1483; doi:10.1107/S1600536804023025

data_2204362
_publ_section_title
;
 Diaqua-<i>trans</i>-bis(pyridazine-3-carboxylato-\k^2^<i>O,N</i>)zinc(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1481
_journal_page_last               m1483
_journal_paper_doi               10.1107/S1600536804023025
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (C5 H3 N2 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H10 N4 O6 Zn'
_chemical_formula_sum            'C10 H10 N4 O6 Zn'
_chemical_formula_weight         347.61
_chemical_name_systematic
;
Diaqua-trans-bis(pyridazine-3-carboxylato-\k^2^O,N)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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.2270(10)
_cell_length_b                   11.709(2)
_cell_length_c                   9.799(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      6
_cell_volume                     587.4(2)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma, 2001)'
_computing_molecular_graphics    'XP (Siemens, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       \w/2\q
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1750
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        2.99
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_T_max  0.3571
_exptl_absorpt_correction_T_min  0.24523
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(CrysAlis RED v. 169,  Oxford Diffraction, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.877
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0855P)^2^+0.2546P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                1529
_reflns_number_total             1601
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6265.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204362
_cod_database_fobs_code          2204362