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_2104177
_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_coeditor_code           BK5075
_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
;
cis-1,4-cyclohexane-1,4-diol-trans-1,4-cyclohexane-1,4-diol (2/1)
;
_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                 101.378(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.453(2)
_cell_length_b                   11.678(4)
_cell_length_c                   13.396(4)
_cell_measurement_reflns_used    1407
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.33
_cell_volume                     989.7(5)
_computing_cell_refinement
;
 SMART
;
_computing_data_collection
;
 omega scans 0.3deg/frame, 1271 frames
;
_computing_data_reduction
;
 SAINT
;
_computing_molecular_graphics
;
 CAMERON (Watkin et al 1996)
 MERCURY (Bruno, et al 2002)
;
_computing_publication_material
;
 CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
 CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
 SIR97
;
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
;
Bruker SMART CCD
;
_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  0.07
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6517
_diffrn_reflns_theta_full        26.368
_diffrn_reflns_theta_max         27.903
_diffrn_reflns_theta_min         2.334
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' colorless '
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' narrow plate '
_exptl_crystal_F_000             384.000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1407
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000225
_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
 24.1 37.9 18.5 4.67
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2322
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                1407
_reflns_number_total             2331
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            bk5075.cif
_cod_data_source_block           CHDct
_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_cell_volume        989.7(6)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      ' P 1 21/c 1 '
_cod_database_code               2104177
_cod_database_fobs_code          2104177