[1,1′-Bicyclohexane]-1,1′-diol
Mtendeni, Zukisani; Hosten, Eric Cyriel; Betz, Richard; IUCrData 8 (2023) x230969–; doi:10.1107/S2414314623009690

data_1570308
_publ_section_title
;
 [1,1&#x2032;-Bicyclohexane]-1,1&#x2032;-diol
;
_journal_coeditor_code           BT4141
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x230969
_journal_paper_doi               10.1107/S2414314623009690
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C12 H22 O2'
_chemical_formula_moiety         'C12 H22 O2'
_chemical_formula_sum            'C12 H22 O2'
_chemical_formula_weight         198.29
_chemical_name_common
;
1-(1-Hydroxycyclohexyl)cyclohexan-1-ol
;
_chemical_name_systematic
;
[1,1'-Bicyclohexane]-1,1'-diol
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                73.810(3)
_cell_angle_beta                 86.774(4)
_cell_angle_gamma                83.592(3)
_cell_formula_units_Z            6
_cell_length_a                   9.8996(7)
_cell_length_b                   10.0299(7)
_cell_length_c                   17.9841(13)
_cell_measurement_reflns_used    9559
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.36
_cell_volume                     1703.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
Platon (Spek, 2020), Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30730
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.401
_diffrn_reflns_theta_min         2.071
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9407
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       blocks
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.598
_exptl_crystal_size_mid          0.487
_exptl_crystal_size_min          0.176
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         8498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.3176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                6202
_reflns_number_total             8498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4141.cif
_cod_data_source_block           I
_cod_database_code               1570308
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              3481