<i>catena</i>-Poly[[tetraaqua-μ-aqua-bis(μ~4~-pyrimidine-2-carboxylato)tetralithium] dichloride]
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 68 (2012) m1369–m1370; doi:10.1107/S1600536812041955

data_2236571
_publ_section_title
;
 <i>catena</i>-Poly[[tetraaqua-\m-aqua-bis(\m~4~-pyrimidine-2-carboxylato)tetralithium]
 dichloride]
;
_journal_coeditor_code           QM2084
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1369
_journal_page_last               m1370
_journal_paper_doi               10.1107/S1600536812041955
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Li4 (C5 H3 N2 O2)2 (H2 O)5] Cl2'
_chemical_formula_moiety         'C10 H16 Li4 N4 O9, 2(Cl)'
_chemical_formula_sum            'C10 H16 Cl2 Li4 N4 O9'
_chemical_formula_weight         434.93
_chemical_name_systematic
;
<i>catena</i>-Poly[[tetraaqua-\m-aqua-bis(\m~4~-pyrimidine-2-\
carboxylato)tetralithium] dichloride]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.084(4)
_cell_length_b                   8.0773(16)
_cell_length_c                   10.814(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1924.1(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2964
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        2.34
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.93493
_exptl_absorpt_correction_T_min  0.91687
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2819
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0879P)^2^+1.2478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                1781
_reflns_number_total             2819
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2084.cif
_cod_data_source_block           I
_cod_original_cell_volume        1924.1(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236571
_cod_database_fobs_code          2236571