Dodecahydroxycyclohexane dihydrate
Klapötke, Thomas M.; Polborn, Kurt; Weigand, Jan J.; Acta Crystallographica Section E 61 (2005) o1393–o1395; doi:10.1107/S1600536805010007

data_2205776
_publ_section_title
;
 Dodecahydroxycyclohexane dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1393
_journal_page_last               o1395
_journal_paper_doi               10.1107/S1600536805010007
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H12 O12, 2H2 O'
_chemical_formula_moiety         'C6 H12 O12, 2H2 O'
_chemical_formula_structural     'C6 H16 O14'
_chemical_formula_sum            'C6 H16 O14'
_chemical_formula_weight         312.19
_chemical_name_common
;
triquinoyl octahydrate
;
_chemical_name_systematic
;
Dodecahydroxycyclohexane dihydrate
;
_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
_cell_angle_alpha                70.443(8)
_cell_angle_beta                 80.153(8)
_cell_angle_gamma                63.973(10)
_cell_formula_units_Z            1
_cell_length_a                   6.1829(8)
_cell_length_b                   7.0696(8)
_cell_length_c                   7.3023(6)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     270.16(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Nonius, 1994)'
_computing_data_reduction        'OpenMoleN (Nonius, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius MACH3'
_diffrn_measurement_method       \w-2\q
_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  0.0097
_diffrn_reflns_av_sigmaI/netI    0.0083
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1046
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_correction_T_min  0.9446
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             164
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.427
_refine_ls_extinction_coef       0.155(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0441P)^2^+0.2382P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                893
_reflns_number_total             948
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6498.cif
_cod_data_source_block           I
_cod_original_cell_volume        270.16(5)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               2205776
_cod_database_fobs_code          2205776