#------------------------------------------------------------------------------
#$Date: 2022-11-04 04:48:31 +0200 (Fri, 04 Nov 2022) $
#$Revision: 278939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/90/2109074.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_2109074
loop_
_publ_author_name
'Bojarowski, Sławomir Antonii'
'Gruza, Barbara'
'Trzybiński, Damian'
'Kamiński, Radosław'
'Hoser, Anna Agnieszka'
'Kumar, Prashant'
'Woźniak, Krzysztof'
'Dominiak, Paulina Maria'
_publ_section_title
;
 New refinement strategies for a pseudoatom databank -- toward rapid
 electrostatic interaction energy estimations
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622008800
_journal_volume                  78
_journal_year                    2022
_chemical_formula_moiety         'C20 H14'
_chemical_formula_sum            'C20 H14'
_chemical_formula_weight         254.31
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0808(3)
_cell_length_b                   8.1662(3)
_cell_length_c                   20.3821(8)
_cell_measurement_reflns_used    110051
_cell_measurement_temperature    100
_cell_measurement_theta_max      2.69
_cell_measurement_theta_min      60.68
_cell_volume                     1345.00(9)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Bruker AXS APEXII'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            110051
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        60.68
_diffrn_reflns_theta_max         60.68
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     263
_refine_ls_number_reflns         20485
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          -0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0462
_reflns_number_gt                16182
_reflns_number_total             20485
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            px5048sup1.cif
_cod_data_source_block           triptyceneXrayMMR
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/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_database_code               2109074
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.43212(2) 0.38579(2) 0.174552(9) 0.011381(13) Uani 1 d . . . .
C C2 0.24543(2) 0.59430(2) 0.112898(9) 0.010078(12) Uani 1 d . . . .
C C3 0.53026(2) 0.51301(2) 0.136182(9) 0.010879(12) Uani 1 d . . . .
C C4 0.42939(2) 0.62477(2) 0.102465(8) 0.010009(12) Uani 1 d . . . .
C C5 0.49907(2) 0.74790(2) 0.064499(9) 0.011243(13) Uani 1 d . . . .
C C6 0.67153(2) 0.76066(3) 0.060730(9) 0.012963(14) Uani 1 d . . . .
C C7 0.77121(2) 0.65091(3) 0.094708(10) 0.014370(15) Uani 1 d . . . .
C C8 0.70129(2) 0.52593(3) 0.132681(10) 0.013730(14) Uani 1 d . . . .
C C9 0.31903(2) 0.48272(2) 0.220027(9) 0.011235(13) Uani 1 d . . . .
C C10 0.21843(2) 0.59582(2) 0.186879(9) 0.010718(12) Uani 1 d . . . .
C C11 0.10586(2) 0.69176(3) 0.221141(10) 0.013762(14) Uani 1 d . . . .
C C12 0.09324(3) 0.67283(3) 0.289278(11) 0.016663(18) Uani 1 d . . . .
C C13 0.19369(3) 0.56109(3) 0.322181(11) 0.017237(19) Uani 1 d . . . .
C C14 0.30757(3) 0.46504(3) 0.287519(9) 0.014463(16) Uani 1 d . . . .
C C15 0.31620(2) 0.30523(2) 0.125093(9) 0.011256(13) Uani 1 d . . . .
C C16 0.21513(2) 0.41779(2) 0.091775(9) 0.010608(12) Uani 1 d . . . .
C C17 0.10040(3) 0.36407(3) 0.045837(10) 0.013549(15) Uani 1 d . . . .
C C18 0.08589(3) 0.19622(3) 0.033124(11) 0.016866(18) Uani 1 d . . . .
C C19 0.18543(3) 0.08489(3) 0.066420(12) 0.017458(17) Uani 1 d . . . .
C C20 0.30176(3) 0.13876(2) 0.112657(11) 0.014981(15) Uani 1 d . . . .
H H1 0.5128(6) 0.2992(6) 0.1998(3) 0.02549 Uani 1 d D U . .
H H2 0.1677(6) 0.6821(6) 0.0867(3) 0.02294 Uani 1 d D U . .
H H5 0.4213(6) 0.8351(6) 0.0378(3) 0.02590 Uani 1 d D U . .
H H6 0.7289(8) 0.8568(6) 0.0316(3) 0.02975 Uani 1 d D U . .
H H7 0.9060(4) 0.6594(8) 0.0927(3) 0.03345 Uani 1 d D U . .
H H8 0.7795(7) 0.4412(7) 0.1591(3) 0.03111 Uani 1 d D U . .
H H11 0.0284(7) 0.7801(7) 0.1955(3) 0.02942 Uani 1 d D U . .
H H12 0.0028(7) 0.7446(8) 0.3164(3) 0.03507 Uani 1 d D U . .
H H13 0.1823(9) 0.5475(9) 0.37520(10) 0.03725 Uani 1 d D U . .
H H14 0.3855(7) 0.3753(7) 0.3125(3) 0.03017 Uani 1 d D U . .
H H17 0.0221(7) 0.4501(6) 0.0196(3) 0.02987 Uani 1 d D U . .
H H18 -0.0065(8) 0.1536(9) -0.0023(3) 0.03774 Uani 1 d D U . .
H H19 0.1725(9) -0.0455(4) 0.0565(3) 0.03795 Uani 1 d D U . .
H H20 0.3807(7) 0.0515(7) 0.1388(3) 0.03247 Uani 1 d D U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'Su & Coppens, Acta. Cryst. (1997) A53, 749 '
H H 0.0000 0.0000 'Su & Coppens, Acta. Cryst. (1997) A53, 749 '
B B 0.0014 0.0007 'Su & Coppens, Acta. Cryst. (1997) A53, 749 '
N N 0.0060 0.0030 'Su & Coppens, Acta. Cryst. (1997) A53, 749 '
O O 0.0110 0.0060 'Su & Coppens, Acta. Cryst. (1997) A53, 749 '
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
C3 C1 C9 105.687(14) . . . ?
C3 C1 C15 105.939(14) . . . ?
C3 C1 H1 111.9(3) . . . ?
C9 C1 C15 104.939(14) . . . ?
C9 C1 H1 114.1(3) . . . ?
C15 C1 H1 113.5(3) . . . ?
C4 C2 C10 106.066(13) . . . ?
C4 C2 C16 105.783(13) . . . ?
C4 C2 H2 112.7(3) . . . ?
C10 C2 C16 105.324(13) . . . ?
C10 C2 H2 113.3(3) . . . ?
C16 C2 H2 113.0(3) . . . ?
C1 C3 C4 113.111(14) . . . ?
C1 C3 C8 126.639(16) . . . ?
C4 C3 C8 120.248(15) . . . ?
C2 C4 C3 113.113(14) . . . ?
C2 C4 C5 126.330(14) . . . ?
C3 C4 C5 120.557(15) . . . ?
C4 C5 C6 119.238(15) . . . ?
C4 C5 H5 121.0(3) . . . ?
C6 C5 H5 119.7(3) . . . ?
C7 C6 C5 120.114(16) . . . ?
C7 C6 H6 119.4(3) . . . ?
C5 C6 H6 120.5(3) . . . ?
C6 C7 C8 120.772(17) . . . ?
C6 C7 H7 121.2(3) . . . ?
C8 C7 H7 118.0(3) . . . ?
C3 C8 C7 119.065(16) . . . ?
C3 C8 H8 120.5(3) . . . ?
C7 C8 H8 120.4(3) . . . ?
C1 C9 C10 113.356(14) . . . ?
C1 C9 C14 126.137(15) . . . ?
C10 C9 C14 120.494(16) . . . ?
C2 C10 C9 112.833(14) . . . ?
C2 C10 C11 126.584(15) . . . ?
C9 C10 C11 120.562(16) . . . ?
C10 C11 C12 118.938(16) . . . ?
C10 C11 H11 120.6(3) . . . ?
C12 C11 H11 120.4(3) . . . ?
C13 C12 C11 120.458(19) . . . ?
C13 C12 H12 120.0(3) . . . ?
C11 C12 H12 119.6(3) . . . ?
C12 C13 C14 120.453(19) . . . ?
C12 C13 H13 119.6(3) . . . ?
C14 C13 H13 119.9(3) . . . ?
C9 C14 C13 119.090(17) . . . ?
C9 C14 H14 119.6(3) . . . ?
C13 C14 H14 121.3(3) . . . ?
C1 C15 C16 113.227(14) . . . ?
C1 C15 C20 126.501(16) . . . ?
C16 C15 C20 120.253(16) . . . ?
C2 C16 C15 112.886(14) . . . ?
C2 C16 C17 126.612(15) . . . ?
C15 C16 C17 120.492(15) . . . ?
C16 C17 C18 119.339(16) . . . ?
C16 C17 H17 121.1(3) . . . ?
C18 C17 H17 119.6(3) . . . ?
C19 C18 C17 120.087(19) . . . ?
C19 C18 H18 120.5(4) . . . ?
C17 C18 H18 119.4(4) . . . ?
C18 C19 C20 120.714(19) . . . ?
C18 C19 H19 119.6(3) . . . ?
C20 C19 H19 119.7(3) . . . ?
C15 C20 C19 119.112(17) . . . ?
C15 C20 H20 120.0(3) . . . ?
C19 C20 H20 120.9(3) . . . ?
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
C1 C3 1.5231(3) . ?
C1 C9 1.5234(3) . ?
C1 C15 1.5253(3) . ?
C1 H1 1.090(3) . ?
C2 C4 1.5222(2) . ?
C2 C10 1.5237(3) . ?
C2 C16 1.5241(3) . ?
C2 H2 1.093(3) . ?
C3 C4 1.4034(2) . ?
C3 C8 1.3878(3) . ?
C4 C5 1.3881(3) . ?
C5 C6 1.3996(3) . ?
C5 H5 1.095(3) . ?
C6 C7 1.3899(3) . ?
C6 H6 1.089(3) . ?
C7 C8 1.4000(3) . ?
C7 H7 1.092(3) . ?
C8 H8 1.080(3) . ?
C9 C10 1.4037(3) . ?
C9 C14 1.3863(3) . ?
C10 C11 1.3889(3) . ?
C11 C12 1.4011(3) . ?
C11 H11 1.089(3) . ?
C12 C13 1.3933(4) . ?
C12 H12 1.088(3) . ?
C13 C14 1.4004(3) . ?
C13 H13 1.0902(19) . ?
C14 H14 1.092(3) . ?
C15 C16 1.4046(3) . ?
C15 C20 1.3878(3) . ?
C16 C17 1.3888(3) . ?
C17 C18 1.3999(3) . ?
C17 H17 1.086(3) . ?
C18 C19 1.3907(4) . ?
C18 H18 1.095(4) . ?
C19 C20 1.4019(3) . ?
C19 H19 1.089(3) . ?
C20 H20 1.095(3) . ?

_cod_database_fobs_code 2109074
