#------------------------------------------------------------------------------
#$Date: 2019-12-27 19:58:13 +0200 (Fri, 27 Dec 2019) $
#$Revision: 246242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/20/2312007.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_2312007
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_sum            'C42 H28'
_chemical_formula_weight         532.64
_chemical_name_common            Rubrene
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '18-Feb-02 T10:24:17-00:00'
_audit_creation_method           'XD routine XDCIF'
_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(2)
_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_diff_density_max         0.179
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.492
_refine_ls_hydrogen_treatment
;
The heavy atoms from the multipole refinement was used to calculate anisotropic 
hydrogen thermal parameters using the SHADE2.1 server 

SHADE web server for estimation of hydrogen anisotropic displacement 
parameters. 
Anders \/Ostergaard Madsen. J. Appl. Cryst. 39, 757-758

www.shade.ki.ku.dk
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6070
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s²(Fo²)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                6070
_reflns_number_total             7703
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            pc5039sup1.cif
_cod_data_source_block           Rubrene_Xray_MM_Shade
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               2312007
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,+Z
3 +X,1/2-Y,1/2+Z
4 -X,1/2-Y,1/2+Z
5 -X,-Y,-Z
6 +X,-Y,-Z
7 -X,1/2+Y,1/2-Z
8 +X,1/2+Y,1/2-Z
9 1/2+X,1/2+Y,+Z
10 1/2-X,1/2-Y,-Z
11 1/2-X,1/2+Y,+Z
12 1/2+X,1/2-Y,-Z
13 1/2+X,-Y,1/2+Z
14 1/2-X,+Y,1/2-Z
15 1/2-X,-Y,1/2+Z
16 1/2+X,+Y,1/2-Z
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
_atom_site_adp_type
C(1) 0.027309(10) 0 0 0.01 1 8 Uani
C(2) 0.053210(7) -0.14439(3) 0.048944(14) 0.01 1 16 Uani
C(3) 0.026842(7) -0.29588(3) 0.087620(14) 0.011 1 16 Uani
C(4) 0.052115(9) -0.44715(3) 0.133975(16) 0.014 1 16 Uani
C(5) 0.026536(9) -0.59004(3) 0.175528(17) 0.015 1 16 Uani
C(6) 0.107557(8) -0.13458(3) 0.072680(15) 0.012 1 16 Uani
C(7) 0.142857(8) -0.24862(3) 0.028629(18) 0.015 1 16 Uani
C(8) 0.192099(9) -0.25175(4) 0.05960(2) 0.019 1 16 Uani
C(9) 0.207154(10) -0.13946(5) 0.13449(2) 0.021 1 16 Uani
C(10) 0.172329(11) -0.02457(5) 0.17890(2) 0.02 1 16 Uani
C(11) 0.122819(9) -0.02346(4) 0.148318(17) 0.016 1 16 Uani
H(4) 0.092531 -0.447865 0.135765 0.031 1 16 Uani
H(5) 0.046637 -0.702414 0.210367 0.034 1 16 Uani
H(7) 0.132793 -0.335448 -0.031135 0.033 1 16 Uani
H(8) 0.218456 -0.343594 0.024644 0.04 1 16 Uani
H(9) 0.24595 -0.138968 0.15642 0.043 1 16 Uani
H(10) 0.181134 0.068506 0.23697 0.031 1 16 Uani
H(11) 0.094771 0.063073 0.181715 0.035 1 16 Uani
loop_
_atom_type_symbol
_atom_type_number_in_cell
C 168.0
H 112.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) C(1) C(2) 119.135(12) 2_555 1_555 1_555 yes
C(1) C(1) C(2) 119.135(12) 2_555 1_555 6_555 yes
C(1) C(1) C(2) 119.135(12) 5_555 1_555 1_555 yes
C(1) C(1) C(2) 119.135(12) 5_555 1_555 6_555 yes
C(2) C(1) C(2) 121.73(2) 1_555 1_555 6_555 yes
C(1) C(2) C(3) 120.312(18) 1_555 1_555 1_555 yes
C(1) C(2) C(6) 123.334(19) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 120.312(18) 6_555 1_555 1_555 yes
C(1) C(2) C(6) 123.334(19) 6_555 1_555 1_555 yes
C(3) C(2) C(6) 115.937(18) 1_555 1_555 1_555 yes
C(2) C(3) C(3) 120.173(11) 1_555 1_555 2_555 yes
C(2) C(3) C(4) 121.546(19) 1_555 1_555 1_555 yes
C(3) C(3) C(4) 118.127(12) 2_555 1_555 1_555 yes
C(3) C(4) C(5) 121.72(2) 1_555 1_555 1_555 yes
C(3) C(4) H(4) 118.18(2) 1_555 1_555 1_555 yes
C(5) C(4) H(4) 120.10(2) 1_555 1_555 1_555 yes
C(4) C(5) C(5) 120.137(14) 1_555 1_555 2_555 yes
C(4) C(5) H(5) 119.97(2) 1_555 1_555 1_555 yes
C(5) C(5) H(5) 119.815(13) 2_555 1_555 1_555 yes
C(2) C(6) C(7) 122.05(2) 1_555 1_555 1_555 yes
C(2) C(6) C(11) 118.992(19) 1_555 1_555 1_555 yes
C(7) C(6) C(11) 118.56(2) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 120.68(2) 1_555 1_555 1_555 yes
C(6) C(7) H(7) 119.60(2) 1_555 1_555 1_555 yes
C(8) C(7) H(7) 119.71(2) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 120.46(3) 1_555 1_555 1_555 yes
C(7) C(8) H(8) 118.76(3) 1_555 1_555 1_555 yes
C(9) C(8) H(8) 120.78(3) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 119.44(3) 1_555 1_555 1_555 yes
C(8) C(9) H(9) 119.77(3) 1_555 1_555 1_555 yes
C(10) C(9) H(9) 120.80(3) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 119.93(3) 1_555 1_555 1_555 yes
C(9) C(10) H(10) 121.12(3) 1_555 1_555 1_555 yes
C(11) C(10) H(10) 118.94(3) 1_555 1_555 1_555 yes
C(6) C(11) C(10) 120.92(2) 1_555 1_555 1_555 yes
C(6) C(11) H(11) 119.02(2) 1_555 1_555 1_555 yes
C(10) C(11) H(11) 120.05(2) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C(1) C(1) 1.4644(5) 1_555 2_555 yes
C(1) C(1) 1.4644(5) 1_555 5_555 yes
C(1) C(2) 1.4263(2) 1_555 1_555 yes
C(1) C(2) 1.4263(2) 1_555 6_555 yes
C(2) C(3) 1.4065(3) 1_555 1_555 yes
C(2) C(6) 1.4972(3) 1_555 1_555 yes
C(3) C(3) 1.4394(4) 1_555 2_555 yes
C(3) C(4) 1.4371(3) 1_555 1_555 yes
C(4) C(5) 1.3658(3) 1_555 1_555 yes
C(4) H(4) 1.0900(2) 1_555 1_555 yes
C(5) C(5) 1.4229(5) 1_555 2_555 yes
C(5) H(5) 1.0900(2) 1_555 1_555 yes
C(6) C(7) 1.3978(3) 1_555 1_555 yes
C(6) C(11) 1.3981(3) 1_555 1_555 yes
C(7) C(8) 1.3917(3) 1_555 1_555 yes
C(7) H(7) 1.0900(3) 1_555 1_555 yes
C(8) C(9) 1.3933(4) 1_555 1_555 yes
C(8) H(8) 1.0900(3) 1_555 1_555 yes
C(9) C(10) 1.3950(4) 1_555 1_555 yes
C(9) H(9) 1.0900(3) 1_555 1_555 yes
C(10) C(11) 1.3967(3) 1_555 1_555 yes
C(10) H(10) 1.0900(3) 1_555 1_555 yes
C(11) H(11) 1.0900(2) 1_555 1_555 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C(1) C(1) C(2) C(3) 7.063(16) 2_555 1_555 1_555 1_555 yes
C(1) C(1) C(2) C(6) -165.22(3) 2_555 1_555 1_555 1_555 yes
C(1) C(1) C(2) C(3) 7.063(16) 5_555 1_555 1_555 1_555 yes
C(1) C(1) C(2) C(6) -165.22(3) 5_555 1_555 1_555 1_555 yes
C(2) C(1) C(2) C(3) -172.94(3) 6_555 1_555 1_555 1_555 yes
C(2) C(1) C(2) C(6) 14.776(18) 6_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) 177.45(3) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(6) C(7) -110.10(3) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(6) C(11) 77.21(2) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) 177.45(3) 6_555 1_555 1_555 1_555 yes
C(1) C(2) C(6) C(7) -110.10(3) 6_555 1_555 1_555 1_555 yes
C(1) C(2) C(6) C(11) 77.21(2) 6_555 1_555 1_555 1_555 yes
C(6) C(2) C(3) C(4) -9.713(19) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(6) C(7) 77.30(2) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(6) C(11) -95.39(2) 1_555 1_555 1_555 1_555 yes
C(3) C(3) C(2) C(1) -7.136(17) 2_555 1_555 1_555 1_555 yes
C(3) C(3) C(2) C(6) 165.70(3) 2_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) 176.84(3) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) H(4) -3.493(19) 1_555 1_555 1_555 1_555 yes
C(3) C(3) C(4) C(5) 1.33(2) 2_555 1_555 1_555 1_555 yes
C(3) C(3) C(4) H(4) -179.00(3) 2_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) H(5) -178.19(4) 1_555 1_555 1_555 1_555 yes
H(4) C(4) C(5) H(5) 2.14(2) 1_555 1_555 1_555 1_555 yes
C(5) C(5) C(4) C(3) -1.36(2) 2_555 1_555 1_555 1_555 yes
C(5) C(5) C(4) H(4) 178.98(4) 2_555 1_555 1_555 1_555 yes
C(2) C(6) C(7) C(8) -172.57(3) 1_555 1_555 1_555 1_555 yes
C(2) C(6) C(7) H(7) 8.252(19) 1_555 1_555 1_555 1_555 yes
C(2) C(6) C(11) C(10) 173.55(3) 1_555 1_555 1_555 1_555 yes
C(2) C(6) C(11) H(11) -6.79(2) 1_555 1_555 1_555 1_555 yes
C(11) C(6) C(7) C(8) 0.15(2) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(11) C(10) 0.60(2) 1_555 1_555 1_555 1_555 yes
C(11) C(6) C(7) H(7) -179.02(3) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(11) H(11) -179.74(3) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(9) -0.71(3) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) H(8) 179.47(4) 1_555 1_555 1_555 1_555 yes
H(7) C(7) C(8) C(9) 178.47(4) 1_555 1_555 1_555 1_555 yes
H(7) C(7) C(8) H(8) -1.35(2) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) 0.52(3) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) H(9) -179.72(5) 1_555 1_555 1_555 1_555 yes
H(8) C(8) C(9) C(10) -179.67(5) 1_555 1_555 1_555 1_555 yes
H(8) C(8) C(9) H(9) 0.09(3) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(11) 0.23(3) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) H(10) -179.03(5) 1_555 1_555 1_555 1_555 yes
H(9) C(9) C(10) C(11) -179.53(5) 1_555 1_555 1_555 1_555 yes
H(9) C(9) C(10) H(10) 1.21(3) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(6) -0.79(3) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) H(11) 179.55(4) 1_555 1_555 1_555 1_555 yes
H(10) C(10) C(11) C(6) 178.48(4) 1_555 1_555 1_555 1_555 yes
H(10) C(10) C(11) H(11) -1.18(2) 1_555 1_555 1_555 1_555 yes
