Bis[[(6-carboxypyridazine-3-carboxylato-κ^2^<i>N</i>^2^,<i>O</i>^3^)lithium]-μ-pentahydrogendioxygen(1+)]
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 66 (2010) m1362–m1363; doi:10.1107/S1600536810039176

data_2227942
_publ_section_title
;
 Bis[[(6-carboxypyridazine-3-carboxylato-\k^2^<i>N</i>^2^,<i>O</i>^3^)lithium]-\m-pentahydrogendioxygen(1+)]
;
_journal_coeditor_code           RK2232
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1362
_journal_page_last               m1363
_journal_paper_doi               10.1107/S1600536810039176
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Li (C6 H3 N2 O4)2 (H5 O2)]'
_chemical_formula_moiety         'C12 H6 Li N4 O8, H5 O2'
_chemical_formula_sum            'C12 H11 Li N4 O10'
_chemical_formula_weight         378.19
_chemical_name_systematic
;
Bis[[(6-carboxypyridazine-3-carboxylato-
\k^2^<i>N</i>^2^,<i>O</i>^3^)lithium]-\m-pentahydrogendioxygen(1+)]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9030(10)
_cell_length_b                   24.640(5)
_cell_length_c                   6.6020(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     741.6(3)
_computing_cell_refinement       'KM-4 (Kuma, 1996)'
_computing_data_collection       'KM-4 (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4 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  0.1599
_diffrn_reflns_av_sigmaI/netI    0.1604
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4355
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0.81
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.99854
_exptl_absorpt_correction_T_min  0.96124
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2181
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0251P)^2^+0.0008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                1207
_reflns_number_total             2181
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2232.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227942
_cod_database_fobs_code          2227942