Unprecedented [d<sup>9</sup>]Cu[d<sup>10</sup>]Au coinage bonding interactions in {Cu(NH<sub>3</sub>)<sub>4</sub>[Au(CN)<sub>2</sub>]}<sup>+</sup>[Au(CN)<sub>2</sub>]<sup>-</sup> salt.
Priola, Emanuele; Mahmoudi, Ghodrat; Andreo, Jacopo; Frontera, Antonio; Chemical communications (Cambridge, England) 57 (2021) 7268–7271; doi:10.1039/d1cc02709c

data_7128544
_publ_section_title
;
 Unprecedented [d<sup>9</sup>]Cu[d<sup>10</sup>]Au coinage bonding
 interactions in
 {Cu(NH<sub>3</sub>)<sub>4</sub>[Au(CN)<sub>2</sub>]}<sup>+</sup>[Au(CN)<sub>2</sub>]<sup>-</sup>
 salt.
;
_journal_issue                   59
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7268
_journal_page_last               7271
_journal_paper_doi               10.1039/d1cc02709c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C2 H12 Au Cu N6, C2 Au N2 '
_chemical_formula_sum            'C4 H12 Au2 Cu N8'
_chemical_formula_weight         629.71
_chemical_properties_physical    Air-sensitive,Deliquescent
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_Int_Tables_number      62
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-02-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-05-22 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2665(4)
_cell_length_b                   7.2480(3)
_cell_length_c                   15.2490(6)
_cell_measurement_reflns_used    13736
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.9700
_cell_measurement_theta_min      2.2240
_cell_volume                     1245.23(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_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      4.21 185.96   0.30   20.00    --   30.00  73.87 -25.79  606
  2  \w      4.21 185.96   0.30   20.00    --   30.00  73.87  64.21  606
  3  \w      4.21 185.96   0.30   20.00    --   30.00  73.87 154.21  606
  4  \w      4.21 185.96   0.30   20.00    --   30.00  73.87-115.79  606
;
_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      -0.0081660000
_diffrn_orient_matrix_UB_12      -0.0225808000
_diffrn_orient_matrix_UB_13      -0.0448313000
_diffrn_orient_matrix_UB_21      0.0623692000
_diffrn_orient_matrix_UB_22      -0.0016083000
_diffrn_orient_matrix_UB_23      -0.0059944000
_diffrn_orient_matrix_UB_31      0.0009210000
_diffrn_orient_matrix_UB_32      -0.0953595000
_diffrn_orient_matrix_UB_33      0.0107056000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16746
_diffrn_reflns_theta_full        32.10
_diffrn_reflns_theta_max         32.10
_diffrn_reflns_theta_min         2.25
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    25.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.3585
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1116.0
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.2887
_refine_diff_density_min         -2.0345
_refine_diff_density_rms         0.3605
_refine_ls_d_res_high            0.6688
_refine_ls_d_res_low             9.0615
_refine_ls_goodness_of_fit_ref   1.0224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     87
_refine_ls_number_reflns         2240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0224
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+5.0307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                2012
_reflns_number_total             2240
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1cc02709c2.cif
_cod_data_source_block           xllobluEP
_cod_depositor_comments          'Adding full bibliography for 7128544.cif.'
_cod_original_cell_volume        1245.22(8)
_cod_database_code               7128544
_reflns_odcompleteness_completeness 95.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.03
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
2.a Idealised Me refined as rotating group:
 N5(H5a,H5b,H5c), N6(H6a,H6b,H6c)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.588
_oxdiff_exptl_absorpt_empirical_full_min 0.506