Poly[aquabis(μ-benzene-1,2-dicarboxylato)ethanoltetralithium]
Rodríguez-Cuamatzi, Patricia; Tlahuext, Hugo; Höpfl, Herbert; Acta Crystallographica Section E 65 (2009) m246–; doi:10.1107/S1600536809003390

data_2221002
_publ_section_title
;
 Poly[aquabis(\m-benzene-1,2-dicarboxylato)ethanoltetralithium]
;
_journal_coeditor_code           BT2860
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m246
_journal_paper_doi               10.1107/S1600536809003390
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Li2 (C8 H4 O4) (C2 H6 O)0.5 (H2 O)0.5]'
_chemical_formula_moiety         'C8 H4 O4, 2Li, 0.5(H2 O), 0.5(C2 H6 O)'
_chemical_formula_sum            'C9 H8 Li2 O5'
_chemical_formula_weight         210.03
_chemical_name_systematic
;
Poly[aquabis(\m-benzene-1,2-dicarboxylato)ethanoltetralithium]
;
_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                106.460(2)
_cell_angle_beta                 91.185(2)
_cell_angle_gamma                103.046(2)
_cell_formula_units_Z            4
_cell_length_a                   7.5254(7)
_cell_length_b                   10.0538(10)
_cell_length_c                   13.5073(13)
_cell_measurement_reflns_used    5811
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.28
_cell_volume                     950.84(16)
_computing_cell_refinement       'SAINT-Plus-NT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus-NT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material
'PLATON (Spek, 2003) and publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXTL-NT (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-NT (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10069
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0657P)^2^+0.0955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                3110
_reflns_number_total             3735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2860.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C18 H16 Li4 O10'
_cod_original_formula_weight         420.07
_cod_original_formula_moiety         '2(C8 H4 O4), 4Li, H2 O, C2 H5 OH'
_cod_original_formula_iupac          '[Li4 (C8 H4 O4)2 (C2 H6 O) (H2 O)]'
_cod_original_formula_units_Z            2
_cod_database_code               2221002
_cod_database_fobs_code          2221002