The luminescence properties of linear vs. kinked aurophilic 1-D chains of bis(dithiocarbamato)gold(I) dimers
Ryan J. Roberts; Nicolas Belanger-Desmarais; Christian Reber; Daniel B. Leznoff; Chem.Commun. 50 (2014) 3148–; doi:10.1039/c3cc47944g

data_7112091
_publ_section_title
;
 The luminescence properties of linear vs. kinked aurophilic 1-D chains of
 bis(dithiocarbamato)gold(I) dimers
;
_journal_name_full               Chem.Commun.
_journal_page_first              3148
_journal_paper_doi               10.1039/c3cc47944g
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C22 H16 Au2 N6 S4'
_chemical_formula_sum            'C22 H16 Au2 N6 S4'
_chemical_formula_weight         886.63
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                81.1430(10)
_cell_angle_beta                 77.83
_cell_angle_gamma                74.36
_cell_formula_units_Z            2
_cell_length_a                   9.89190(10)
_cell_length_b                   10.6931(2)
_cell_length_c                   12.77110(10)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.44
_cell_volume                     1264.82(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994)
 CRYSTALS (Watkin, 1988) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21089
_diffrn_reflns_theta_full        28.554
_diffrn_reflns_theta_max         28.554
_diffrn_reflns_theta_min         1.640
_exptl_absorpt_coefficient_mu    11.940
_exptl_absorpt_correction_T_max  0.489
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.328
_exptl_crystal_description       Block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.0013114
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.184 0.136 0.116 0.744E-01 0.317E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0370
_refine_ls_wR_factor_gt          0.0223
_refine_ls_wR_factor_ref         0.0220
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4944
_reflns_number_total             6457
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.87
_oxford_diffrn_Wilson_scale      144.07
_oxford_refine_ls_r_factor_ref   0.0255
_oxford_refine_ls_scale          0.08589(6)
_oxford_reflns_number_all        6457
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c3cc47944g.txt
_cod_data_source_block           '[Au(dopdtc)]2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1264.83(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7112091