Catalytic Activity of <i>trans</i>-Bis(pyridine)gold Complexes.
Reiersølmoen, Ann Christin; Csókás, Dániel; Øien-Ødegaard, Sigurd; Vanderkooy, Alan; Gupta, Arvind Kumar; Carlsson, Anna-Carin C; Orthaber, Andreas; Fiksdahl, Anne; Pápai, Imre; Erdélyi, Máté; Journal of the American Chemical Society 142 (2020) 6439–6446; doi:10.1021/jacs.0c01941

data_4134517
_publ_section_title
;
 Catalytic Activity of <i>trans</i>-Bis(pyridine)gold Complexes.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6439
_journal_page_last               6446
_journal_paper_doi               10.1021/jacs.0c01941
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C72 H40 Au2 N4, 2(Au Cl4), C H2 Cl2'
_chemical_formula_sum            'C73 H42 Au4 Cl10 N4'
_chemical_formula_weight         2117.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 125.911(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.339(3)
_cell_length_b                   15.8633(15)
_cell_length_c                   20.316(2)
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.146
_cell_measurement_theta_min      2.341
_cell_volume                     6875.1(12)
_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 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.1655
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20636
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.064
_diffrn_reflns_theta_min         1.645
_diffrn_source                   'X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.944
_exptl_absorpt_correction_T_max  0.745429
_exptl_absorpt_correction_T_min  0.474741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 96645 reflections, Rint = 0.1655
 (23017 with I > 3sig(I), Rint = 0.0945)

HKLF 5 dataset constructed from all observations involving domain 1
  30703 Corrected reflections written to file AG_AGfreetwinnew_489_0m_5.hkl
Reflections merged according to point-group m     
Single reflections that also occur in composites not omitted
Racemic twinning not included for all components
Second component not inverted relative to first
Minimum and maximum apparent transmission:  0.474741  0.745429
Additional spherical absorption correction applied with mu*r =  0.2000
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_description       prism
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.617
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.212
_refine_ls_abs_structure_details
;
 Flack x determined using 4437 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         20636
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0835P)^2^+38.2486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                15699
_reflns_number_total             20636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c01941_si_003.cif
_cod_data_source_block           AC489twin
_cod_depositor_comments
'Adding full bibliography for 4134515--4134517.cif.'
_cod_database_code               4134517
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.616
_shelx_estimated_absorpt_t_min   0.367
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8192(19)
 0.1808(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C67) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C47, C73, C70, C69, C68, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C31(H31),
  C32(H32), C34(H34), C35(H35), C38(H38), C39(H39), C41(H41), C42(H42),
 C48(H48), C49(H49), C51(H51), C53(H53), C58(H58), C59(H59), C63(H63), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71),
 C72(H72), C73(H73)
;
_shelx_res_checksum              89759
_shelx_hkl_checksum              91755
_olex2_submission_special_instructions 'No special instructions were received'