Primary amino-functionalized N-heterocyclic carbene ligands as support for Au(i)Au(i) interactions: structural, electrochemical, spectroscopic and computational studies of the dinuclear [Au(2)(NH(2)(CH(2))(2)imMe)(2)][NO(3)](2).
Ballarin, Barbara; Busetto, Luigi; Cassani, Maria Cristina; Femoni, Cristina; Ferrari, Anna Maria; Miletto, Ivana; Caputo, Giuseppe; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2445–2455; doi:10.1039/c1dt11425e

data_7017768
_publ_section_title
;
 Primary amino-functionalized N-heterocyclic carbene ligands as support
 for Au(i)Au(i) interactions: structural, electrochemical, spectroscopic
 and computational studies of the dinuclear
 [Au(2)(NH(2)(CH(2))(2)imMe)(2)][NO(3)](2).
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2445
_journal_page_last               2455
_journal_paper_doi               10.1039/c1dt11425e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C14 H30 Au2 N8 O8'
_chemical_formula_weight         832.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.806(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.501(3)
_cell_length_b                   10.545(5)
_cell_length_c                   14.899(6)
_cell_measurement_reflns_used    4706
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.318
_cell_measurement_theta_min      2.372
_cell_volume                     1170.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCANS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10551
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    12.579
_exptl_absorpt_correction_T_max  0.3660
_exptl_absorpt_correction_T_min  0.1876
_exptl_absorpt_correction_type   'EMPIRICAL SADABS'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.122
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2061
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1437P)^2^+0.7969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2285
_reflns_number_gt                1507
_reflns_number_total             2061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11425e.txt
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7017768