<i>catena</i>-Poly[[diaquabis(μ~3~-5-carboxylato-1<i>H</i>-pyrazole-3-carboxylic acid-κ^3^<i>O</i>^3^:<i>O</i>^3^;<i>O</i>^5^)dilithium(I)] monohydrate]
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 69 (2013) m593–m594; doi:10.1107/S1600536813026408

data_2238756
_publ_section_title
;
 <i>catena</i>-Poly[[diaquabis(\m~3~-5-carboxylato-1<i>H</i>-pyrazole-3-carboxylic
 acid-\k^3^<i>O</i>^3^:<i>O</i>^3^;<i>O</i>^5^)dilithium(I)] monohydrate]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m593
_journal_page_last               m594
_journal_paper_doi               10.1107/S1600536813026408
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Li2 (C5 H3 N2 O2)2 (H2 O)2], H2 O'
_chemical_formula_moiety         'C10 H10 Li2 N4 O10, H2 O'
_chemical_formula_sum            'C10 H12 Li2 N4 O11'
_chemical_formula_weight         378.12
_chemical_name_systematic
;<i>catena</i>-Poly[[diaquabis(\m~3~-5-carboxylato-1<i>H</i>-pyrazole-3-carboxylic acid-\k^3^<i>O</i>^3^:<i>O</i>^3^;<i>O</i>^5^)dilithium(I)]
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                68.38(3)
_cell_angle_beta                 89.07(3)
_cell_angle_gamma                63.66(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2610(15)
_cell_length_b                   7.5835(15)
_cell_length_c                   8.5751(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     387.2(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  '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 0.976
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       'profile data from \w/2\q scan'
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2319
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        3.18
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.98245
_exptl_absorpt_correction_T_min  0.96324
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             194
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2139
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0979P)^2^+0.0513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                1631
_reflns_number_total             2139
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2459.cif
_cod_data_source_block           I
_cod_original_cell_volume        387.19(13)
_cod_database_code               2238756