<i>trans</i>-Diaquabis(6-methoxycarbonylpyridazine-3-carboxylato-κ^2^<i>N</i>,<i>O</i>)zinc(II) dihydrate
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 65 (2009) m640–; doi:10.1107/S1600536809017115

data_2222098
_publ_section_title
;<i>trans</i>-Diaquabis(6-methoxycarbonylpyridazine-3-carboxylato-\k^2^<i>N</i>,<i>O</i>)zinc(II)
 dihydrate
;
_journal_coeditor_code           LH2816
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m640
_journal_paper_doi               10.1107/S1600536809017115
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C7 H5 N2 O4)2 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C14 H14 N4 O10 Zn , 2H2 O'
_chemical_formula_sum            'C14 H18 N4 O12 Zn'
_chemical_formula_weight         499.69
_chemical_name_systematic
;
<i>trans</i>-Diaquabis(6-methoxycarbonylpyridazine-3-carboxylato-
\k^2^<i>N</i>,<i>O</i>)zinc(II) 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           SHELXL97
_cell_angle_alpha                102.99(3)
_cell_angle_beta                 108.90(3)
_cell_angle_gamma                94.97(3)
_cell_formula_units_Z            1
_cell_length_a                   6.3678(13)
_cell_length_b                   8.3178(17)
_cell_length_c                   9.7717(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     469.9(2)
_computing_cell_refinement       'KM-4 Software (Kuma, 1996)'
_computing_data_collection       'KM-4 Software (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Kuma KM4 four-circle'
_diffrn_measurement_method       'profile data from \w/2\q 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    0.0218
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2787
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_T_max  0.94171
_exptl_absorpt_correction_T_min  0.69869
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.754
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0761P)^2^+0.0253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                2235
_reflns_number_total             2595
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2816.cif
_cod_data_source_block           I
_cod_original_cell_volume        469.93(17)
_cod_database_code               2222098
_cod_database_fobs_code          2222098