Sodium (1<i>R</i>,2<i>S</i>,5<i>S</i>)-2-hydroxy-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylate pentahydrate
Shi-ying Ma; Ze-Bao Zheng; Ji-Kun Li; Acta Crystallographica Section E 64 (2008) m92–m92; doi:10.1107/S1600536807063775

data_2217065
_publ_section_title
;Sodium
 (1<i>R</i>,2<i>S</i>,5<i>S</i>)-2-hydroxy-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylate
 pentahydrate
;
_journal_coeditor_code           GK2115
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m92
_journal_page_last               m92
_journal_paper_doi               10.1107/S1600536807063775
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Na +, C10 H15 O3 -, 5H2 O'
_chemical_formula_moiety         'Na +, C10 H15 O3 -, 5(H2 O)'
_chemical_formula_sum            'C10 H25 Na O8'
_chemical_formula_weight         296.29
_chemical_melting_point          350
_chemical_name_systematic
;
Sodium (1R,2S,5S)-2-hydroxy-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylate
pentahydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.037(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.647(3)
_cell_length_b                   6.976(3)
_cell_length_c                   16.608(7)
_cell_measurement_reflns_used    1420
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.388
_cell_measurement_theta_min      3.069
_cell_volume                     769.0(6)
_computing_cell_refinement       'SMART (Siemens, 1996'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4017
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0690P)^2^+0.0010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                1284
_reflns_number_total             1479
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2115.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2217065
_cod_database_fobs_code          2217065