#------------------------------------------------------------------------------
#$Date: 2020-07-01 04:18:53 +0300 (Wed, 01 Jul 2020) $
#$Revision: 253586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/84/1558451.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_1558451
loop_
_publ_author_name
'Reiersolmoen, Ann Chrisitn'
'Battaglia, Stefano'
'Øien-Ødegaard, Sigurd'
'Gupta, Arvind Kumar Kumar'
'Fiksdahl, Anne'
'Lindh, Roland'
'Erdelyi, Mate'
_publ_section_title
;
 Symmetry of Three-Center, Four-Electron Bonds
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02076A
_journal_year                    2020
_chemical_formula_moiety         'Au Br4, C20 H13 N2'
_chemical_formula_sum            'C20 H13 Au Br4 N2'
_chemical_formula_weight         797.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-04 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                113.303(3)
_cell_angle_beta                 94.230(2)
_cell_angle_gamma                100.284(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2134(2)
_cell_length_b                   12.0436(3)
_cell_length_c                   13.6068(4)
_cell_measurement_reflns_used    27036
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.3580
_cell_measurement_theta_min      2.9090
_cell_volume                     1054.50(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.87 124.13   0.50   10.00    --  -44.12  73.79  57.05  416
  2  ω    -83.87 124.13   0.50   10.00    --  -44.12  73.79-153.15  416
  3  ω    -81.50 126.50   0.50   10.00    --  -41.74  73.79 -58.67  416
  4  ω    -81.77 123.73   0.50   10.00    --  -43.02  73.79 134.24  411
  5  ω    -81.77 123.73   0.50   10.00    --  -43.02  73.79  14.24  411
  6  ω    -81.77 124.23   0.50   10.00    --  -43.02  73.79-105.76  412
  7  ω    -22.17 183.83   0.50   10.00    --   16.59  73.79  94.24  412
  8  ω    -83.87 124.13   0.50   10.00    --  -44.12  73.79 100.25  416
  9  ω    -81.77 123.73   0.50   10.00    --  -43.02  73.79 -25.76  411
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0198200000
_diffrn_orient_matrix_UB_12      0.0374852000
_diffrn_orient_matrix_UB_13      -0.0268185000
_diffrn_orient_matrix_UB_21      -0.0891506000
_diffrn_orient_matrix_UB_22      -0.0420123000
_diffrn_orient_matrix_UB_23      -0.0259140000
_diffrn_orient_matrix_UB_31      -0.0436841000
_diffrn_orient_matrix_UB_32      0.0341292000
_diffrn_orient_matrix_UB_33      0.0437626000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47154
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         1.923
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    14.562
_exptl_absorpt_correction_T_max  0.06499
_exptl_absorpt_correction_T_min  0.02859
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.513
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         4.319
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         8013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0408
_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)+(0.0578P)²+2.9429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6509
_reflns_number_total             8013
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02076a2.cif
_cod_data_source_block           ag_ag_488
_cod_database_code               1558451
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         AuBr4C20N2H12
_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 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.99685(18)
 0.00315(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C007(H007), N008(H008), C00A(H00A), C00B(H00B), C00C(H00C), C00E(H00E),
 C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00Q(H00Q)
;
_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 2.041
_oxdiff_exptl_absorpt_empirical_full_min 0.515
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Au01 Au 0.38457(3) 0.11875(2) 0.77318(2) 0.03229(6) Uani 1 1 d . . . A 1
Br02 Br 0.14284(8) -0.03102(5) 0.62540(4) 0.04577(13) Uani 1 1 d . . . A 1
Br03 Br 0.55905(9) 0.16349(6) 0.64391(5) 0.04739(13) Uani 1 1 d . . . A 1
Br04 Br 0.20133(9) 0.07972(6) 0.90426(4) 0.04936(14) Uani 1 1 d . . . A 1
Br05 Br 0.63823(9) 0.26259(6) 0.91857(5) 0.05176(15) Uani 1 1 d . . . A 1
C006 C 0.2039(6) 0.4733(4) 0.3299(4) 0.0315(8) Uani 1 1 d . . . B 1
C007 C 0.1965(8) 0.4775(5) 0.2277(4) 0.0370(9) Uani 1 1 d . . . B 1
H007 H 0.265980 0.546227 0.220849 0.044 Uiso 1 1 calc R . . B 1
N008 N 0.4701(6) 0.7084(4) 0.7030(3) 0.0348(8) Uani 1 1 d . . . B 1
H008 H 0.401352 0.637515 0.692893 0.042 Uiso 1 1 calc R . . B 1
N009 N 0.2899(6) 0.4866(4) 0.7159(3) 0.0355(8) Uani 1 1 d . . . B 1
C00A C 0.6615(8) 0.9020(5) 0.8230(4) 0.0398(10) Uani 1 1 d . . . B 1
H00A H 0.715003 0.958467 0.893358 0.048 Uiso 1 1 calc R . . B 1
C00B C 0.6951(7) 0.9308(5) 0.7356(4) 0.0375(10) Uani 1 1 d . . . B 1
H00B H 0.774547 1.006309 0.747534 0.045 Uiso 1 1 calc R . . B 1
C00C C -0.0116(7) 0.2705(5) 0.2471(4) 0.0360(9) Uani 1 1 d . . . B 1
H00C H -0.081954 0.201137 0.252631 0.043 Uiso 1 1 calc R . . B 1
C00D C 0.0967(7) 0.3670(4) 0.3382(4) 0.0315(8) Uani 1 1 d . . . B 1
C00E C 0.0644(8) 0.2937(5) 0.6706(5) 0.0393(10) Uani 1 1 d . . . B 1
H00E H -0.022718 0.224895 0.618765 0.047 Uiso 1 1 calc R . . B 1
C00F C 0.1647(7) 0.3846(5) 0.6432(4) 0.0334(9) Uani 1 1 d . . . B 1
C00G C 0.1329(7) 0.3738(4) 0.5343(4) 0.0334(9) Uani 1 1 d . . . B 1
C00H C 0.3987(7) 0.6437(4) 0.5107(4) 0.0319(8) Uani 1 1 d . . . B 1
C00I C 0.0862(8) 0.3798(5) 0.1382(4) 0.0414(11) Uani 1 1 d . . . B 1
H00I H 0.080022 0.383000 0.070826 0.050 Uiso 1 1 calc R . . B 1
C00J C 0.4961(7) 0.7351(4) 0.6155(4) 0.0328(8) Uani 1 1 d . . . B 1
C00K C 0.2301(9) 0.4097(5) 0.8511(5) 0.0429(11) Uani 1 1 d . . . B 1
H00K H 0.256377 0.420353 0.922610 0.051 Uiso 1 1 calc R . . B 1
C00L C 0.6118(7) 0.8485(5) 0.6314(4) 0.0361(9) Uani 1 1 d . . . B 1
H00L H 0.632402 0.868337 0.572994 0.043 Uiso 1 1 calc R . . B 1
C00M C -0.0166(8) 0.2760(5) 0.1480(4) 0.0407(10) Uani 1 1 d . . . B 1
H00M H -0.089189 0.209804 0.086764 0.049 Uiso 1 1 calc R . . B 1
C00N C 0.0977(9) 0.3083(6) 0.7774(5) 0.0442(12) Uani 1 1 d . . . B 1
H00N H 0.031086 0.250189 0.798608 0.053 Uiso 1 1 calc R . . B 1
C00O C 0.3245(8) 0.4962(5) 0.8174(4) 0.0395(10) Uani 1 1 d . . . B 1
H00O H 0.415748 0.563767 0.867576 0.047 Uiso 1 1 calc R . . B 1
C00P C 0.1078(7) 0.3654(4) 0.4437(4) 0.0335(9) Uani 1 1 d . . . B 1
C00Q C 0.5486(8) 0.7897(5) 0.8037(4) 0.0396(10) Uani 1 1 d . . . B 1
H00Q H 0.526032 0.769268 0.861625 0.047 Uiso 1 1 calc R . . B 1
C00R C 0.3160(7) 0.5708(5) 0.4256(4) 0.0350(9) Uani 1 1 d . . . B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
Br02 Au01 Br04 90.72(2) . . ?
Br02 Au01 Br05 177.18(2) . . ?
Br03 Au01 Br02 89.24(2) . . ?
Br03 Au01 Br04 177.76(2) . . ?
Br03 Au01 Br05 89.72(2) . . ?
Br05 Au01 Br04 90.43(2) . . ?
C007 C006 C00D 119.0(4) . . ?
C007 C006 C00R 122.8(4) . . ?
C00D C006 C00R 118.2(4) . . ?
C006 C007 H007 120.1 . . ?
C00I C007 C006 119.9(5) . . ?
C00I C007 H007 120.1 . . ?
C00J N008 H008 119.2 . . ?
C00Q N008 H008 119.2 . . ?
C00Q N008 C00J 121.7(4) . . ?
C00O N009 C00F 117.5(4) . . ?
C00B C00A H00A 120.6 . . ?
C00Q C00A H00A 120.6 . . ?
C00Q C00A C00B 118.9(5) . . ?
C00A C00B H00B 119.7 . . ?
C00L C00B C00A 120.7(5) . . ?
C00L C00B H00B 119.7 . . ?
C00D C00C H00C 119.8 . . ?
C00D C00C C00M 120.4(5) . . ?
C00M C00C H00C 119.8 . . ?
C006 C00D C00P 117.7(4) . . ?
C00C C00D C006 119.8(4) . . ?
C00C C00D C00P 122.5(4) . . ?
C00F C00E H00E 120.8 . . ?
C00N C00E H00E 120.8 . . ?
C00N C00E C00F 118.3(5) . . ?
N009 C00F C00E 122.9(5) . . ?
N009 C00F C00G 116.9(4) . . ?
C00E C00F C00G 120.1(5) . . ?
C00P C00G C00F 179.4(6) . . ?
C00R C00H C00J 178.4(5) . . ?
C007 C00I H00I 119.9 . . ?
C007 C00I C00M 120.2(5) . . ?
C00M C00I H00I 119.9 . . ?
N008 C00J C00H 117.6(4) . . ?
N008 C00J C00L 119.3(4) . . ?
C00L C00J C00H 123.2(4) . . ?
C00N C00K H00K 120.5 . . ?
C00N C00K C00O 119.1(5) . . ?
C00O C00K H00K 120.5 . . ?
C00B C00L C00J 118.5(5) . . ?
C00B C00L H00L 120.7 . . ?
C00J C00L H00L 120.7 . . ?
C00C C00M C00I 120.7(5) . . ?
C00C C00M H00M 119.6 . . ?
C00I C00M H00M 119.6 . . ?
C00E C00N H00N 120.4 . . ?
C00K C00N C00E 119.1(5) . . ?
C00K C00N H00N 120.4 . . ?
N009 C00O C00K 123.0(5) . . ?
N009 C00O H00O 118.5 . . ?
C00K C00O H00O 118.5 . . ?
C00G C00P C00D 173.3(5) . . ?
N008 C00Q C00A 121.0(5) . . ?
N008 C00Q H00Q 119.5 . . ?
C00A C00Q H00Q 119.5 . . ?
C00H C00R C006 172.4(5) . . ?
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
Au01 Br02 2.4141(6) . ?
Au01 Br03 2.4088(6) . ?
Au01 Br04 2.4368(6) . ?
Au01 Br05 2.4259(6) . ?
C006 C007 1.408(7) . ?
C006 C00D 1.423(7) . ?
C006 C00R 1.423(7) . ?
C007 H007 0.9300 . ?
C007 C00I 1.375(8) . ?
N008 H008 0.8600 . ?
N008 C00J 1.367(6) . ?
N008 C00Q 1.336(7) . ?
N009 C00F 1.347(7) . ?
N009 C00O 1.341(6) . ?
C00A H00A 0.9300 . ?
C00A C00B 1.389(7) . ?
C00A C00Q 1.363(8) . ?
C00B H00B 0.9300 . ?
C00B C00L 1.380(7) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.375(7) . ?
C00C C00M 1.375(7) . ?
C00D C00P 1.439(7) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.394(7) . ?
C00E C00N 1.389(8) . ?
C00F C00G 1.432(7) . ?
C00G C00P 1.194(7) . ?
C00H C00J 1.439(7) . ?
C00H C00R 1.172(7) . ?
C00I H00I 0.9300 . ?
C00I C00M 1.395(8) . ?
C00J C00L 1.394(7) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.372(9) . ?
C00K C00O 1.388(8) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00Q H00Q 0.9300 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99685(18)
2 0.00315(18)
