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_1558452
_publ_section_title
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 Symmetry of Three-Center, Four-Electron Bonds
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_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02076A
_journal_year                    2020
_chemical_formula_moiety         '1(C20 H12 Ag N2), 0.75(C H2 Cl2), B F4'
_chemical_formula_sum            'C20.66 H13.5 Ag B Cl1.5 F4 N2'
_chemical_formula_weight         537.58
_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             2020-03-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-12 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                85.099(15)
_cell_angle_beta                 86.731(15)
_cell_angle_gamma                81.161(15)
_cell_formula_units_Z            4
_cell_length_a                   6.987(5)
_cell_length_b                   13.924(10)
_cell_length_c                   21.312(15)
_cell_measurement_reflns_used    2633
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.337
_cell_measurement_theta_min      2.334
_cell_volume                     2039(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19247
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        21.966
_diffrn_reflns_theta_max         21.966
_diffrn_reflns_theta_min         1.704
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1557 before and 0.0813 after correction. 
The Ratio of minimum to maximum transmission is 0.6039. 
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       needle
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.6039
_refine_diff_density_max         0.940
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         4972
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0832
_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^)+(0.0556P)^2^+39.6638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.2086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3458
_reflns_number_total             4972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02076a2.cif
_cod_data_source_block           ag_ag_524_soe
_cod_original_cell_volume        2039(2)
_cod_original_formula_sum        'C20.66 H13.50 Ag B Cl1.50 F4 N2'
_cod_database_code               1558452
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.908
_shelx_estimated_absorpt_t_min   0.652
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C40-C41
 1.15 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 B1, F1, F2, F5, F6, F12, F13, F14, F15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F9, F3, B2, F4, F7, F8, F10, F11, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, C41, C4, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Ag9)=1-FVAR(1)
 Sof(Ag2)=Sof(C40)=Sof(C41)=FVAR(1)
 Sof(F9)=Sof(F10)=Sof(F11)=Sof(F16)=1-FVAR(2)
 Sof(F3)=Sof(F4)=Sof(F7)=Sof(F8)=FVAR(2)
 Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F5)=Sof(F6)=FVAR(3)
 Fixed Sof: Cl4(0.5) Cl3(0.5) C42(0.5) H42A(0.5) H42B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C42(H42A,H42B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C9(H9), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
;
_shelx_res_checksum              7790
_olex2_submission_special_instructions 'No special instructions were received'