Poly[hydrazin-1-ium [diaquabis(μ~4~-pyridazine-3,6-dicarboxylato)trilithate] monohydrate]
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 68 (2012) m496–m497; doi:10.1107/S1600536812012743

data_2234306
_publ_section_title
;
 Poly[hydrazin-1-ium
 [diaquabis(\m~4~-pyridazine-3,6-dicarboxylato)trilithate] monohydrate]
;
_journal_coeditor_code           KP2395
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m496
_journal_page_last               m497
_journal_paper_doi               10.1107/S1600536812012743
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(N2 H5) [Li3 (C6 H2 N2 O4)2 (H2 O1)2], H2 O'
_chemical_formula_moiety         'H5 N2 +, C12 H8 Li3 N4 O10 -, H2 O'
_chemical_formula_sum            'C12 H15 Li3 N6 O11'
_chemical_formula_weight         440.12
_chemical_name_systematic
;
Poly[hydrazin-1-ium
[diaquabis(\m~4~-pyridazine-3,6-dicarboxylato)trilithate] monohydrate]
;
_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           SHELXL-97
_cell_angle_alpha                97.62(3)
_cell_angle_beta                 90.62(3)
_cell_angle_gamma                95.77(3)
_cell_formula_units_Z            2
_cell_length_a                   5.2150(10)
_cell_length_b                   7.3356(15)
_cell_length_c                   24.001(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     905.2(3)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Kuma KM-4 four-cricle'
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5141
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        1.43
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.99238
_exptl_absorpt_correction_T_min  0.98210
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4676
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0574
_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^)+(0.1704P)^2^+0.0007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2426
_reflns_number_gt                2660
_reflns_number_total             4676
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2395.cif
_cod_data_source_block           I
_cod_database_code               2234306
_cod_database_fobs_code          2234306