Hydrogen-bond patterns and the structures of 1,4-cyclohexanediol: 2:1 <i>cis</i>:<i>trans</i>-1,4-cyclohexanediol
Loehlin, James H.; Lee, Michelle; Woo, Christina M.; Acta Crystallographica Section B 64 (2008) 583–588; doi:10.1107/S0108768108019460

data_2104178
_publ_section_title
;
 Hydrogen-bond patterns and the structures of 1,4-cyclohexanediol: 2:1
 <i>cis</i>:<i>trans</i>-1,4-cyclohexanediol
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              583
_journal_page_last               588
_journal_paper_doi               10.1107/S0108768108019460
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         '2(C6 H12 O2),C6 H12 O2'
_chemical_formula_sum            'C18 H36 O6'
_chemical_formula_weight         348.47
_chemical_name_systematic
;
1,4-cyclohexane-1,4-diol (mixed isomers, disordered)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 100.123(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5263(3)
_cell_length_b                   11.5270(10)
_cell_length_c                   14.2082(3)
_cell_measurement_reflns_used    2042
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.3
_cell_volume                     1052.22(11)
_computing_cell_refinement
;
 XSCANS
;
_computing_data_collection
;
 XSCANS (Siemens, 1993)
;
_computing_data_reduction
;
 XSCANS
;
_computing_structure_solution
;
 SIR97 (Altomare et al. 1994)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type
;
Siemens P4
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6016
_diffrn_reflns_theta_full        21.235
_diffrn_reflns_theta_max         26.298
_diffrn_reflns_theta_min         2.290
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' colorless '
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             384.000
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         675
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.004334
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2
 21.1 30.8 13.7 2.59
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1721
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                675
_reflns_number_total             2042
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            bk5075.cif
_cod_data_source_block           CHDdis
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value ' monoclinic ' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
' monoclinic ' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               2104178
_cod_database_fobs_code          2104178