Polymorphism in cyclohexanol
Ibberson, Richard M.; Parsons, Simon; Allan, David R.; Bell, Anthony M. T.; Acta Crystallographica Section B 64 (2008) 573–582; doi:10.1107/S0108768108025093

data_2104220
_publ_section_title
;
 Polymorphism in cyclohexanol
;
_journal_coeditor_code           WS5067
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              573
_journal_page_last               582
_journal_paper_doi               10.1107/S0108768108025093
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C6 H12 O'
_chemical_formula_structural     'C6 H11 O H'
_chemical_formula_sum            'C6 H12 O'
_chemical_formula_weight         100.1602
_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_site_aniso_label           none
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 98.289(7)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   5.7877(11)
_cell_length_b                   20.267(5)
_cell_length_c                   15.971(3)
_cell_measurement_reflns_used    191
_cell_measurement_temperature    120
_cell_measurement_theta_max      14
_cell_measurement_theta_min      2
_cell_volume                     1853.8(7)
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_collection       'SMART (Bruker-Nonius, 2001)'
_computing_data_reduction        'SAINT (Bruker-Nonius, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.726
_diffrn_measured_fraction_theta_max 0.493
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'curved silicon'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_full        14.723
_diffrn_reflns_theta_max         19.121
_diffrn_reflns_theta_min         1.634
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             672
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_exptl_crystal_size_mid          0.2
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 14.0 -0.901 4.35 4.28
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ws5067.cif
_cod_data_source_block           III_120K
_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:

'_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_H-M      'P 1 21/c 1 '
_cod_database_code               2104220