Bis(μ-pyridazine-3,6-carboxylato-κ^4^<i>N</i>,<i>O</i>:<i>N</i>',<i>O</i>')bis[diaquazinc(II)]
Michał Gryz; Wojciech Starosta; Janusz Leciejewicz; Acta Crystallographica Section E 62 (2006) m3470–m3472; doi:10.1107/S1600536806049130

data_2211517
_publ_section_title
Bis(\m-pyridazine-3,6-carboxylato-\k^4^<i>N</i>,<i>O</i>:<i>N</i>',<i>O</i>')bis[diaquazinc(II)]
_journal_coeditor_code           LH2245
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3470
_journal_page_last               m3472
_journal_paper_doi               10.1107/S1600536806049130
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn2 (C6 H2 N2 O4)2 (H2 O)4]'
_chemical_formula_moiety         'C12 H12 N4 O12 Zn2'
_chemical_formula_sum            'C12 H12 N4 O12 Zn2'
_chemical_formula_weight         535.0
_chemical_name_common            'zinc pyridazinedicarboxylate'
_chemical_name_systematic
;
Bis(\m-pyridazine-3,6-carboxylato-\k^4^N,O:N',O')bis[diaquazinc(II)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.393(3)
_cell_length_b                   8.8039(18)
_cell_length_c                   14.622(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1724.1(6)
_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, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       ' profile data from \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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3043
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0.95
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.861
_exptl_absorpt_correction_T_max  0.83592
_exptl_absorpt_correction_T_min  0.68725
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic blocks'
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0667P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                1684
_reflns_number_total             2535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2245.cif
_cod_data_source_block           I
_cod_original_cell_volume        1724.2(6)
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               2211517
_cod_database_fobs_code          2211517