Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data.
Solovyov, Leonid A.; Acta crystallographica Section B, Structural science, crystal engineering and materials 72 (2016) 738–743; doi:10.1107/S2052520616011690

data_2311694
_publ_section_title
;
 Accurate unrestrained DDM refinement of crystal structures from highly
 distorted and low-resolution powder diffraction data.
;
_journal_coeditor_code           RA5013
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              738
_journal_page_last               743
_journal_paper_doi               10.1107/S2052520616011690
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         '3(C6 H6), C2 H6'
_chemical_formula_sum            'C20 H24'
_chemical_formula_weight         264.39
_chemical_name_systematic
;
Benzene:ethane co-crystal
;
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_type_scat_source
;
X-Ray Form Factor, C Attenuation and Scattering Tables (version 2.1).
NIST, Gaithersburg, MD.
;
_audit_update_record
;
2016-09-06 # Formatted by IUCr publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.97910(3)
_cell_length_b                   15.97910(3)
_cell_length_c                   5.58227(2)
_cell_measurement_reflns_used    3455
_cell_measurement_temperature    90
_cell_measurement_theta_max      41.1
_cell_measurement_theta_min      2.5
_cell_volume                     1234.372(6)
_computing_structure_refinement
;
Powder diffraction, Derivative Difference Method (DDM)
L.A. Solovyov, J. Appl. Cryst. 37 (2004) 743
;
_diffrn_ambient_temperature      90
_diffrn_measurement_device_type  'Synchrotron, Mythen Detector'
_diffrn_radiation_probe          x-ray
_exptl_crystal_density_diffrn    1.0675
_pd_block_id                     profile_I
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.0008
_pd_meas_2theta_range_max        82.3203
_pd_meas_2theta_range_min        5.0026
_pd_meas_scan_method             fixed
_pd_proc_ls_prof_wR_expected     0.05996
_pd_proc_ls_prof_wR_factor       0.08541
_pd_spec_mounting                'Oxford Cryostems Cryostream'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.19353
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.05500
_refine_ls_R_I_factor            0.03191
_refine_ls_shift/su_max          0.00060
_publcif_datablock.id            {84186d0e-b744-4d4f-b271-21af9bf5340d}
_cod_data_source_file            ra5013sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1234.372(7)
_cod_original_sg_symbol_Hall     '-R 3                '
_cod_original_sg_symbol_H-M      'R -3                '
_cod_original_formula_sum        'C20 H24 '
_cod_database_code               2311694