#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:14:58 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/39/7243950.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7243950
loop_
_publ_author_name
'Ito, Sho'
'White, Fraser J.'
'Okunishi, Eiji'
'Aoyama, Yoshitaka'
'Yamano, Akihito'
'Sato, Hiroyasu'
'Ferrara, Joseph D.'
'Jasnowski, Michał'
'Meyer, Mathias'
_publ_section_title
;
 Structure determination of small molecule compounds by an electron
 diffractometer for 3D ED/MicroED
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              8622
_journal_page_last               8630
_journal_paper_doi               10.1039/D1CE01172C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C42 H28'
_chemical_formula_sum            'C42 H28'
_chemical_formula_weight         532.69
_chemical_name_systematic        5,6,11,12-tetraphenyltetracene
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-07-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-31 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.34(10)
_cell_length_b                   7.03(10)
_cell_length_c                   14.16(16)
_cell_measurement_reflns_used    1997
_cell_measurement_temperature    293
_cell_measurement_theta_max      0.8000
_cell_measurement_theta_min      0.1190
_cell_volume                     2622(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.18a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.18a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.18a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Rigaku HyPix-ED area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  60.00   1.00    5.00    --    0.00   0.00   0.00  115
;
_diffrn_measurement_device       'Electron diffractometer'
_diffrn_measurement_device_type  Rigaku_Synergy-ED
_diffrn_measurement_method       'continuous rotation'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0002423000
_diffrn_orient_matrix_UB_12      0.0001340000
_diffrn_orient_matrix_UB_13      0.0017119000
_diffrn_orient_matrix_UB_21      0.0007315000
_diffrn_orient_matrix_UB_22      0.0022021000
_diffrn_orient_matrix_UB_23      0.0003164000
_diffrn_orient_matrix_UB_31      -0.0005604000
_diffrn_orient_matrix_UB_32      0.0028064000
_diffrn_orient_matrix_UB_33      -0.0003303000
_diffrn_radiation_probe          electron
_diffrn_radiation_type           '200 keV electrons'
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1866
_diffrn_reflns_av_unetI/netI     0.1314
_diffrn_reflns_Laue_measured_fraction_full 0.862
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4156
_diffrn_reflns_point_group_measured_fraction_full 0.862
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        0.799
_diffrn_reflns_theta_max         0.799
_diffrn_reflns_theta_min         0.117
_diffrn_source                   'thermionic-emission electron gun'
_diffrn_source_type              LaB6
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.18a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       needle
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.0007
_exptl_crystal_size_mid          0.0001
_exptl_crystal_size_min          0.0001
_refine_diff_density_max         0.079
_refine_diff_density_min         -0.083
_refine_diff_density_rms         0.022
_refine_ls_extinction_coef       620(81)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0927P)²+0.5164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2275
_refine_ls_wR_factor_ref         0.2452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                609
_reflns_number_total             834
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01172c1.cif
_cod_data_source_block           exp_625
_cod_depositor_comments
'Adding full bibliography for 7243939--7243951.cif.'
_cod_original_cell_volume        2624(48)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               7243950
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'c10 h11'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 86.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     0.80
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C6(H6), C3(H3), C11(H11), C4(H4), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.998
_oxdiff_exptl_absorpt_empirical_full_min 0.655
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C8 C 0.55287(15) 0.1421(5) 0.5489(5) 0.0238(18) Uani 1 1 d . . . . .
C1 C 0.60674(16) 0.1311(6) 0.5726(4) 0.0249(17) Uani 1 1 d . . . . .
C7 C 0.5278(2) 0.000000 0.500000 0.023(2) Uani 1 2 d S T P . .
C9 C 0.52667(16) 0.2931(5) 0.5884(5) 0.0236(17) Uani 1 1 d . . . . .
C2 C 0.64261(16) 0.2417(6) 0.5305(5) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.633505 0.317384 0.479366 0.045 Uiso 1 1 calc R U . . .
C10 C 0.55119(17) 0.4429(6) 0.6341(5) 0.0330(19) Uani 1 1 d . . . . .
H10 H 0.586485 0.444364 0.635345 0.040 Uiso 1 1 calc R U . . .
C6 C 0.62201(19) 0.0236(7) 0.6472(5) 0.0383(19) Uani 1 1 d . . . . .
H6 H 0.598588 -0.052811 0.678402 0.046 Uiso 1 1 calc R U . . .
C3 C 0.69094(18) 0.2437(8) 0.5611(6) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.714525 0.321963 0.531556 0.064 Uiso 1 1 calc R U . . .
C11 C 0.52634(18) 0.5826(6) 0.6757(5) 0.036(2) Uani 1 1 d . . . . .
H11 H 0.544048 0.680776 0.704838 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7056(2) 0.1341(9) 0.6340(7) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.739165 0.133444 0.654283 0.068 Uiso 1 1 calc R U . . .
C5 C 0.67066(19) 0.0263(9) 0.6763(6) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.680178 -0.048987 0.727311 0.066 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle_publ_flag
C7 C8 C1 122.7(5) . . ?
C7 C8 C9 121.2(7) . . ?
C9 C8 C1 115.6(5) . . ?
C2 C1 C8 122.9(6) . . ?
C6 C1 C8 119.7(5) . . ?
C6 C1 C2 116.9(6) . . ?
C8 C7 C8 123.0(7) . 4_556 ?
C8 C7 C7 118.5(4) . 9_656 ?
C8 C7 C7 118.5(4) 4_556 9_656 ?
C8 C9 C9 119.9(4) . 12_655 ?
C8 C9 C10 122.4(7) . . ?
C10 C9 C9 117.6(4) . 12_655 ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(8) . . ?
C3 C2 H2 119.3 . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.6(7) . . ?
C11 C10 H10 118.7 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(6) . . ?
C5 C6 H6 119.6 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 H3 119.5 . . ?
C10 C11 C11 119.8(4) . 12_655 ?
C10 C11 H11 120.1 . . ?
C11 C11 H11 120.1 12_655 . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(7) . . ?
C5 C4 H4 120.9 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.8(8) . . ?
C4 C5 H5 119.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C8 C1 1.460(8) . ?
C8 C7 1.384(12) . ?
C8 C9 1.384(13) . ?
C1 C2 1.362(10) . ?
C1 C6 1.359(14) . ?
C7 C7 1.465(12) 9_656 ?
C9 C9 1.405(10) 12_655 ?
C9 C10 1.395(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.345(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.319(13) . ?
C6 H6 0.9300 . ?
C6 C5 1.347(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.344(15) . ?
C11 C11 1.388(11) 12_655 ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.335(12) . ?
C5 H5 0.9300 . ?
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
C8 C1 C2 C3 172.4(5) . . . . ?
C8 C1 C6 C5 -173.2(5) . . . . ?
C8 C9 C10 C11 -176.8(6) . . . . ?
C1 C8 C7 C8 -15.1(4) . . . 4_556 ?
C1 C8 C7 C7 164.9(4) . . . 9_656 ?
C1 C8 C9 C9 -165.3(3) . . . 12_655 ?
C1 C8 C9 C10 10.7(8) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
C1 C6 C5 C4 0.3(10) . . . . ?
C7 C8 C1 C2 109.0(11) . . . . ?
C7 C8 C1 C6 -79.0(12) . . . . ?
C7 C8 C9 C9 7.2(6) . . . 12_655 ?
C7 C8 C9 C10 -176.8(5) . . . . ?
C9 C8 C1 C2 -78.6(12) . . . . ?
C9 C8 C1 C6 93.4(11) . . . . ?
C9 C8 C7 C8 172.9(6) . . . 4_556 ?
C9 C8 C7 C7 -7.1(6) . . . 9_656 ?
C9 C9 C10 C11 -0.7(8) 12_655 . . . ?
C9 C10 C11 C11 0.7(8) . . . 12_655 ?
C2 C1 C6 C5 -0.8(8) . . . . ?
C2 C3 C4 C5 -1.4(10) . . . . ?
C6 C1 C2 C3 0.2(8) . . . . ?
C3 C4 C5 C6 0.8(11) . . . . ?
