An order‒disorder phase transition in the van der Waals based solvate of C60 and CClBrH2
Ye, Jin; Barrio, Maria; Céolin, René; Qureshi, Navid; Negrier, Philippe; Rietveld, Ivo B.; Tamarit, Josep Lluís; CrystEngComm 20 (2018) 2729–; doi:10.1039/C8CE00271A

data_1549188
_publ_section_title
;
 An order--disorder phase transition in the van der Waals based solvate of
 C60 and CClBrH2
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2729
_journal_paper_doi               10.1039/C8CE00271A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C60, 2(C H2 Br Cl)'
_chemical_formula_sum            'C62 H4 Br2 Cl2'
_chemical_formula_weight         979.35
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            1
_cell_length_a                   10.056(3)
_cell_length_b                   10.056(3)
_cell_length_c                   10.070(2)
_cell_measurement_temperature    333
_cell_volume                     881.9(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      333
_diffrn_measurement_device_type  'Inel CPS120'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540562
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       'Powder Sample'
_pd_meas_2theta_range_inc        0.029000
_pd_meas_2theta_range_max        111.88400
_pd_meas_2theta_range_min        0.29200
_pd_meas_number_of_points        3849
_pd_proc_2theta_range_inc        0.029000
_pd_proc_2theta_range_max        111.8414
_pd_proc_2theta_range_min        0.2494
_pd_proc_ls_prof_R_factor        3.0817
_pd_proc_ls_prof_wR_expected     3.0613
_pd_proc_ls_prof_wR_factor       4.0040
_pd_proc_wavelength              1.540600
_refine_ls_number_parameters     35
_refine_ls_number_reflns         307
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.2171
_cod_data_source_file            c8ce00271a1.cif
_cod_data_source_block           Rietveld_Fullerene:2CH2ClBr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 

 Adding full bibliography for 1549188--1549189.cif.
;
_cod_database_code               1549188
_pd_proc_ls_prof_cr_factor       30.4647
_pd_proc_ls_prof_cwr_factor      18.4281
_pd_proc_ls_prof_cwr_expected    14.0891
_pd_proc_ls_prof_chi2            1.7108
_pd_proc_ls_prof_echi2           1.7246