Crystal Structures and Glassy Phase Transition Behavior of Cyclohexene
Ibberson, Richard M.; Telling, Mark T. F.; Parsons, Simon; Crystal Growth & Design 8 (2008) 512–; doi:10.1021/cg0705512

data_4503127
_publ_section_title
;
 Crystal Structures and Glassy Phase Transition Behavior of Cyclohexene
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              512
_journal_paper_doi               10.1021/cg0705512
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C6 D10'
_chemical_formula_sum            'C6 D10'
_chemical_formula_weight         92.20
_chemical_melting_point          170
_chemical_name_common            cyclohexene
_chemical_name_systematic
; 
perdeutero cyclohexene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2007-05-01T13:22
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2007-05-01T13:22  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                109.0902(8)
_cell_angle_beta                 118.3629(6)
_cell_angle_gamma                79.3203(10)
_cell_formula_units_Z            2
_cell_length_a                   6.39679(5)
_cell_length_b                   7.49764(9)
_cell_length_c                   6.33845(6)
_cell_measurement_temperature    2.0
_cell_volume                     252.629(5)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_pd_block_id                     2007-05-01T13:22|2K_33826||
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location
; 
ISIS Facility, Rutherford Appleton Laboratory, UK.
;
_pd_meas_2theta_fixed            168.33
_pd_meas_scan_method             tof
_pd_phase_name                   'Triclinic phase 2'
_pd_proc_info_datetime           2007-05-01T13:22:32
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    5.47505     2:    1.23947     3:   0.133701     4:  -6.720560E-03
      5:   4.192000E-02 6:   0.148623     7:   7.739380E-02 8:  -0.191926    
      9:   5.321980E-0210:  -5.894620E-02
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;
None
;
_pd_proc_ls_profile_function
;
 TOF Profile function number 3 with  21 terms
 Profile coefficients for exponential pseudovoigt
  convolution Von Dreele, 1990 (unpublished)
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0338
_pd_proc_ls_prof_wR_expected     0.0397
_pd_proc_ls_prof_wR_factor       0.0398
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.00
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.07828
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            cg0705512-file003.cif
_cod_data_source_block           2K_33826_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (42
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        252.629(3)
_cod_database_code               4503127
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000