Symmetry of Three-Center, Four-Electron Bonds
Reiersolmoen, Ann Chrisitn; Battaglia, Stefano; Øien-Ødegaard, Sigurd; Gupta, Arvind Kumar Kumar; Fiksdahl, Anne; Lindh, Roland; Erdelyi, Mate; Chemical Science  (2020) –; doi:10.1039/D0SC02076A

data_1558451
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -83.87 124.13   0.50   10.00    --  -44.12  73.79  57.05  416
  2  \w    -83.87 124.13   0.50   10.00    --  -44.12  73.79-153.15  416
  3  \w    -81.50 126.50   0.50   10.00    --  -41.74  73.79 -58.67  416
  4  \w    -81.77 123.73   0.50   10.00    --  -43.02  73.79 134.24  411
  5  \w    -81.77 123.73   0.50   10.00    --  -43.02  73.79  14.24  411
  6  \w    -81.77 124.23   0.50   10.00    --  -43.02  73.79-105.76  412
  7  \w    -22.17 183.83   0.50   10.00    --   16.59  73.79  94.24  412
  8  \w    -83.87 124.13   0.50   10.00    --  -44.12  73.79 100.25  416
  9  \w    -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       '\w 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/[\s^2^(Fo^2^)+(0.0578P)^2^+2.9429P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              78056
_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