<i>catena</i>-Poly[[μ~2~-aqua-diaquabis(μ~4~-pyridazine-3,6-dicarboxylato)tetralithium] monohydrate]
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 67 (2011) m1455–m1456; doi:10.1107/S1600536811038992

data_2232085
_publ_section_title
;
 <i>catena</i>-Poly[[\m~2~-aqua-diaquabis(\m~4~-pyridazine-3,6-dicarboxylato)tetralithium]
 monohydrate]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1455
_journal_page_last               m1456
_journal_paper_doi               10.1107/S1600536811038992
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Li4 (C6 H2 N2 O4)2 (H2 O)3], H2 O'
_chemical_formula_moiety         'C12 H10 Li4 N4 O11, H2 O'
_chemical_formula_sum            'C12 H12 Li4 N4 O12'
_chemical_formula_weight         432.02
_chemical_name_systematic
;
<i>catena</i>-Poly[[\m~2~-aqua-diaquabis(\m~4~-pyridazine-3,6-dicarboxylato)
tetralithium] 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                74.76(3)
_cell_angle_beta                 88.84(3)
_cell_angle_gamma                82.66(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1460(14)
_cell_length_b                   10.553(2)
_cell_length_c                   11.849(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     855.0(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM4 four-circle diffractometer'
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5238
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        2.27
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.98663
_exptl_absorpt_correction_T_min  0.98422
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columns
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.626
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+0.1387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                3628
_reflns_number_total             4991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            vm2123.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               2232085
_cod_database_fobs_code          2232085