<i>catena</i>-Poly[[diaqualithium]-μ-[<i>rac-cis</i>-(2-carboxycyclohexane-1-carboxylato-κ^2^<i>O</i>^1^:<i>O</i>^2^]]
Smith, Graham; Wermuth, Urs D.; Williams, Michael L.; Acta Crystallographica Section E 67 (2011) m1658–; doi:10.1107/S1600536811045077

data_2232878
_publ_section_title
;
 <i>catena</i>-Poly[[diaqualithium]-\m-[<i>rac-cis</i>-(2-carboxycyclohexane-1-carboxylato-\k^2^<i>O</i>^1^:<i>O</i>^2^]]
;
_journal_coeditor_code           NG5258
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1658
_journal_paper_doi               10.1107/S1600536811045077
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Li (C8 H11 O4) (H2 O)2]'
_chemical_formula_moiety         'C8 H15 Li O6'
_chemical_formula_sum            'C8 H15 Li O6'
_chemical_formula_weight         214.14
_chemical_name_common
'lithium hydrogen <i>cis</i>-cylohexanedicarboxylate dihydrate'
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaqualithium]-\m-[<i>rac-cis</i>-(2-carboxycyclohexane-1-
carboxylato-\k^2^<i>O</i>^1^:<i>O</i>^2^]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.533(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2749(5)
_cell_length_b                   5.4568(2)
_cell_length_c                   12.0438(5)
_cell_measurement_reflns_used    2836
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      3.22
_cell_volume                     1060.37(7)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 1999)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5758
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0850P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                1550
_reflns_number_total             2084
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5258.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232878
_cod_database_fobs_code          2232878