Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol
Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt; Acta Crystallographica Section B 63 (2007) 433–447; doi:10.1107/S0108768107010579

data_2102860
_publ_section_title
;
 Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i>
 isomers of 1,2-cyclohexanediol and 2,3-tetralindiol
;
_journal_coeditor_code           WS5054
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              433
_journal_page_last               447
_journal_paper_doi               10.1107/S0108768107010579
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C6 H12 O2'
_chemical_formula_sum            'C6 H12 O2'
_chemical_formula_weight         116.16
_chemical_melting_point          .376E-305
_chemical_name_systematic
;
rac-trans-1,2-cyclohexanediol
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.32(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.578(5)
_cell_length_b                   10.007(3)
_cell_length_c                   7.272(2)
_cell_measurement_temperature    299(2)
_cell_volume                     1343.7(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
Mercury (Macrae et al., 2006)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997) and local procedures
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans with 2.0\% steps'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2285
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        24.
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
Lozenge.  Largest face is {100};  others are {110} and {111}.
;
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.098
_refine_diff_density_min         -0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0474
_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^)+(0.057P)^2^+0.30P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                856
_reflns_number_total             1182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5054.cif
_cod_data_source_block           k99095
_cod_database_code               2102860
_cod_database_fobs_code          2102860