#------------------------------------------------------------------------------
#$Date: 2019-12-27 19:58:13 +0200 (Fri, 27 Dec 2019) $
#$Revision: 246242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/20/2312010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312010
loop_
_publ_author_name
'Jørgensen, Mads R. V.'
'Hathwar, Venkatesha R.'
'Sist, Mattia'
'Wang, Xiaoping'
'Hoffmann, Christina M.'
'Briseno, Alejandro L.'
'Overgaard, Jacob'
'Iversen, Bo B.'
_publ_section_title
;
 Accurate atomic displacement parameters from time-of-flight
 neutron-diffraction data at TOPAZ
;
_journal_coeditor_code           PC5039
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section A Foundations and Advances'
_journal_page_first              679
_journal_paper_doi               10.1107/S2053273314015599
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C42 H28'
_chemical_formula_structural     'C42 H28'
_chemical_formula_sum            'C42 H28'
_chemical_formula_weight         532.69
_chemical_name_common            Rubrene
_chemical_name_systematic        5,6,11,12-tetraphenyltetracene
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2 (x+1/4,y+1/4,z)'
_space_group_name_H-M_alt        'C m c e (a-1/4,b-1/4,c)'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2 (x+1/4,y+1/4,z)'
_symmetry_space_group_name_H-M   'C m c e (a-1/4,b-1/4,c)'
_audit_creation_date             2013-8-14
_audit_creation_method           'Tonto v3.2 ($Rev: 246242 $)'
_audit_update_record
' 2014-01-21T11:07  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8106(3)
_cell_length_b                   7.16020(10)
_cell_length_c                   14.20290(10)
_cell_measurement_temperature    100(1)
_cell_volume                     2726.52(5)
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3590
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            83536
_diffrn_reflns_theta_full        51.42
_diffrn_reflns_theta_max         51.42
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9826
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       Block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.9610
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     159
_refine_ls_number_reflns         6289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ(F)
_refine_ls_wR_factor_ref         0.0333
_reflns_number_gt                6070
_reflns_number_total             7703
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            pc5039sup1.cif
_cod_data_source_block           Rubrene_HAR
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               2312010
loop_
_symmetry_equiv_pos_as_xyz
'+x, +y, +z'
'+x+1/2, +y+1/2, +z'
'-x, -y, -z'
'-x+1/2, -y+1/2, -z'
'-x, -y+1/2, +z+1/2'
'+x, -y+1/2, -z'
'-x+1/2, -y, +z+1/2'
'+x+1/2, -y, -z'
'+x, +y+1/2, -z+1/2'
'-x, +y+1/2, +z'
'+x+1/2, +y, -z+1/2'
'-x+1/2, +y, +z'
'-x, +y, -z+1/2'
'-x+1/2, +y+1/2, -z+1/2'
'+x, -y, +z+1/2'
'+x+1/2, -y+1/2, +z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C1 0.72268(1) 0.2500 0.5000 0.0095 1 8
C2 0.696799(7) 0.10557(3) 0.45103(1) 0.0100 1 16
C3 0.723158(7) -0.04588(3) 0.41238(1) 0.0102 1 16
C4 0.642450(7) 0.11542(3) 0.42731(1) 0.0110 1 16
C5 0.697892(8) -0.19713(3) 0.36602(2) 0.0130 1 16
C6 0.723472(9) -0.34000(3) 0.32450(2) 0.0146 1 16
C7 0.607131(8) 0.00143(3) 0.47135(2) 0.0143 1 16
C8 0.557894(9) -0.00162(4) 0.44038(2) 0.0184 1 16
C9 0.542865(9) 0.11067(4) 0.36546(2) 0.0205 1 16
C10 0.57771(1) 0.22543(4) 0.32111(2) 0.0198 1 16
C11 0.627169(9) 0.22650(4) 0.35169(2) 0.0151 1 16
H1 0.6577(2) -0.1986(8) 0.3641(4) 0.03 1 16
H2 0.7034(2) -0.4513(8) 0.2895(5) 0.04 1 16
H3 0.6182(2) -0.0840(9) 0.5297(4) 0.04 1 16
H4 0.5313(2) -0.0936(9) 0.4748(5) 0.04 1 16
H5 0.5042(2) 0.109(1) 0.3420(5) 0.04 1 16
H6 0.5673(2) 0.313(1) 0.2627(5) 0.05 1 16
H7 0.6542(2) 0.3130(9) 0.3181(4) 0.04 1 16
loop_
_atom_type_symbol
_atom_type_number_in_cell
C 168.0
H 112.0
