Bis(μ~3~-pyrimidine-4-carboxylato)bis(μ~2~-pyrimidine-4-carboxylato)tetrakis(aqualithium)
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 68 (2012) m1065–m1066; doi:10.1107/S160053681203142X

data_2235897
_publ_section_title
;
 Bis(\m~3~-pyrimidine-4-carboxylato)bis(\m~2~-pyrimidine-4-carboxylato)tetrakis(aqualithium)
;
_journal_coeditor_code           KP2430
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1065
_journal_page_last               m1066
_journal_paper_doi               10.1107/S160053681203142X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Li4 (C5 H3 N2 O2)4 (H2 O)4]'
_chemical_formula_moiety         'C20 H20 Li4 N8 O12'
_chemical_formula_sum            'C20 H20 Li4 N8 O12'
_chemical_formula_weight         592.20
_chemical_name_systematic
;
Bis(\m~3~-pyrimidine-4-carboxylato)bis(\m~2~-pyrimidine-4-
carboxylato)tetrakis(aqualithium)
;
_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                77.91(3)
_cell_angle_beta                 84.59(3)
_cell_angle_gamma                67.23(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2750(15)
_cell_length_b                   7.9108(16)
_cell_length_c                   12.966(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     672.7(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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4167
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        2.82
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.99048
_exptl_absorpt_correction_T_min  0.98146
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.426
_refine_ls_extinction_coef       0.045(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0444
_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^)+(0.1119P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                2417
_reflns_number_total             3874
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2430.cif
_cod_data_source_block           I
_cod_original_cell_volume        672.7(2)
_cod_original_sg_symbol_Hall     ' -P 1'
_cod_database_code               2235897
_cod_database_fobs_code          2235897