Poly[μ~6~-(naphthalene-2,6-dicarboxylato)-bis(aqualithium)]
Fédèle, Lionel; Sauvage, Frédéric; Becuwe, Matthieu; Chotard, Jean-Noël; Acta Crystallographica Section E 70 (2014) m288–; doi:10.1107/S1600536814013130

data_2239730
_publ_section_title
;
 Poly[\m~6~-(naphthalene-2,6-dicarboxylato)-bis(aqualithium)]
;
_journal_coeditor_code           PJ2011
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m288
_journal_paper_doi               10.1107/S1600536814013130
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Li2 (C12 H6 O4) (H2 O)2]'
_chemical_formula_moiety         '2 (Li +), C12 H6 O4 2-, 2(H2 O)'
_chemical_formula_sum            'C12 H10 Li2 O6'
_chemical_formula_weight         264.08
_chemical_name_systematic
;
Poly[\m~6~-(naphthalene-2,6-dicarboxylato)-bis(aqualithium)]
;
_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                 90.325(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5695(18)
_cell_length_b                   6.8115(5)
_cell_length_c                   7.5327(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1209.31(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    '<i>VESTA</i> (Momma & Izumi, 2011)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'<i>SHELXLE</i> (H\"ubschle <i>et al.</i>, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12848
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+1.0165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                1032
_reflns_number_total             1388
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pj2011sup1.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            'C6 H5 Li O3'
_cod_original_formula_weight         132.04
_cod_original_formula_moiety         'C6 H5 Li O3'
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2239730
_cod_database_fobs_code          2239730