Di-μ-aqua-bis[aqua(5-carboxylato-1<i>H</i>-1,2,3-triazole-4-carboxylic acid-κ^2^<i>N</i>^3^,<i>O</i>^4^)lithium]
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 69 (2013) m515–m516; doi:10.1107/S1600536813023167

data_2238497
_publ_section_title
;
 Di-\m-aqua-bis[aqua(5-carboxylato-1<i>H</i>-1,2,3-triazole-4-carboxylic
 acid-\k^2^<i>N</i>^3^,<i>O</i>^4^)lithium]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m515
_journal_page_last               m516
_journal_paper_doi               10.1107/S1600536813023167
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Li2 (C4 H2 N3 O4)2 (H2 O)4]'
_chemical_formula_moiety         'C8 H12 Li2 N6 O12'
_chemical_formula_sum            'C8 H12 Li2 N6 O12'
_chemical_formula_weight         398.12
_chemical_name_systematic
;Di-\m-aqua-bis[aqua(5-carboxylato-1<i>H</i>-1,2,3-triazole-4-carboxylic
acid-\k^2^<i>N</i>^3^,<i>O</i>^4^)lithium]
;
_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                68.60(3)
_cell_angle_beta                 77.64(3)
_cell_angle_gamma                85.16(3)
_cell_formula_units_Z            1
_cell_length_a                   5.1264(10)
_cell_length_b                   8.0350(16)
_cell_length_c                   10.040(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     376.11(16)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1099
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2414
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        3.7
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.96589
_exptl_absorpt_correction_T_min  0.95134
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.218
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0572
_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^)+(0.1210P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                1695
_reflns_number_total             2185
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7130.cif
_cod_data_source_block           I
_cod_original_cell_volume        376.12(13)
_cod_database_code               2238497
_cod_database_fobs_code          2238497