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_2102851
_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         '(C10 H12 O2), (C10 H12 O2)'
_chemical_formula_sum            'C20 H22 O4'
_chemical_formula_weight         328.40
_chemical_melting_point          .413E-305
_chemical_name_common
;
'cis-2,3-tetralindiol trans-2,3-tetralindiol
;
_chemical_name_systematic
;
cis-1,2,3,4-tetrahydro-2,3-naphthalenediol
trans-1,2,3,4-tetrahydro-2,3-naphthalenediol
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 112.530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.2312(13)
_cell_length_b                   4.9750(4)
_cell_length_c                   15.484(2)
_cell_measurement_temperature    90(2)
_cell_volume                     1653.0(3)
_computing_cell_refinement       'Saintplus in APEX2 (Bruker-Nonius,2004)'
_computing_data_collection       'APEX2 (Bruker-Nonius, 2004)'
_computing_data_reduction        'Saintplus in APEX2 (Bruker-Nonius,2004)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 1994),
Mercury (Macrae et al., 2006)
;
_computing_publication_material
;
SHELX97-2 (Sheldrick, 1997) and local procedures
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker-Nonius X8 Proteum'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'graded multi-layer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.116
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10614
_diffrn_reflns_theta_full        66.40
_diffrn_reflns_theta_max         66.40
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        <2.
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.8101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in APEX2 (Bruker-Nonius, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
Thin blade.  Largest faces {001};  elongated along [010].
;
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2316
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0793
_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^)+(0.1110P)^2^+7.9300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2292
_reflns_number_gt                2226
_reflns_number_total             2316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5054.cif
_cod_data_source_block           1:1cis/trans-2,3-TD
_cod_original_cell_volume        1653.1(3)
_cod_database_code               2102851