A jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction data
van de Streek, Jacco; Alig, Edith; Parsons, Simon; Vella-Zarb, Liana; IUCrJ 6 (2019) 136–144; doi:10.1107/S205225251801686X

data_1550439
_publ_section_title
;
 A jumping crystal predicted with molecular dynamics and analysed with TLS
 refinement against powder diffraction data
;
_journal_coeditor_code           FC5028SUP1
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              136
_journal_page_last               144
_journal_paper_doi               10.1107/S205225251801686X
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C16 H26'
_chemical_formula_sum            'C16 H26'
_chemical_formula_weight         218.384
_chemical_name_common            trans,trans,anti,trans,trans-Perhydropyrene
_chemical_name_systematic
;
(1,2,3,3ar,4,5,5at,6,7,8,8at,9,10,10ac,10bt,10cc)-hexadecahydropyrene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.0219(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3334(3)
_cell_length_b                   5.56223(10)
_cell_length_c                   8.53021(19)
_cell_measurement_reflns_used    701
_cell_measurement_temperature    350
_cell_measurement_theta_max      99.99191
_cell_measurement_theta_min      2.81000
_cell_volume                     679.65(2)
_computing_cell_refinement       '<i>TOPAS-Academic</i> (Coelho, 2018)'
_computing_data_collection       '<i>WINX^POW^</i> (Stoe & Cie, 2004)'
_computing_data_reduction        '<i>DASH</i> 3.3 (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_structure_refinement  '<i>TOPAS-Academic</i> (Coelho, 2018)'
_computing_structure_solution    '<i>DASH</i> 3.3 (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      350
_diffrn_measurement_device_type  STOE-Stadi-P
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_number            701
_exptl_absorpt_coefficient_mu    0.409
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             244
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        99.99191
_pd_meas_2theta_range_min        2.81000
_pd_meas_number_of_points        9719
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        99.99191
_pd_proc_2theta_range_min        2.81000
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev function with 30 terms'
_pd_proc_ls_pref_orient_corr
;
March-Dollase
Direction: [ 0 1 0 ]
Refined parameter: 0.986(3)
;
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_prof_R_factor        10.8083779
_pd_proc_ls_prof_wR_expected     9.53936263
_pd_proc_ls_prof_wR_factor       10.0052103
_pd_proc_wavelength              1.5406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.04883425
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     127
_refine_ls_number_restraints     97
_refine_ls_R_I_factor            0.798494627
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     w=1/\s[Y~obs~]^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            fc5028.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Monoclinic' changed to
'monoclinic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        679.65(3)
_cod_database_code               1550439