Structure and Emissive Properties of Heterobimetallic Ln-Au Coordination Polymers: Role of Tb and Eu in Non-aurophilic [(n)Bu4N]2[Ln(NO3)4Au(CN)2] versus Aurophilic Ln[Au(CN)2]3·3H2O/3D2O Chains.
Ahern, John C.; Roberts, Ryan J.; Follansbee, Philip; McLaughlin, Jeffrey; Leznoff, Daniel B.; Patterson, Howard H.; Inorganic chemistry 53 (2014) 7571–7579; doi:10.1021/ic500890r

data_4340108
_publ_section_title
;
 Structure and Emissive Properties of Heterobimetallic Ln-Au Coordination
 Polymers: Role of Tb and Eu in Non-aurophilic [(n)Bu4N]2[Ln(NO3)4Au(CN)2]
 versus Aurophilic Ln[Au(CN)2]3&#x00B7;3H2O/3D2O Chains.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7571
_journal_page_last               7579
_journal_paper_doi               10.1021/ic500890r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C6 H6 Au3 Gd1 N6 O3'
_chemical_formula_sum            'C6 H6 Au3 Gd N6 O3'
_chemical_formula_weight         952.28
_chemical_name_systematic        ?
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.6317(9)
_cell_length_b                   6.6317(9)
_cell_length_c                   18.237(3)
_cell_measurement_reflns_used    5881
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.33
_cell_measurement_theta_min      3.55
_cell_volume                     694.60(18)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.054
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21488
_diffrn_reflns_theta_full        36.302
_diffrn_reflns_theta_max         36.302
_diffrn_reflns_theta_min         2.229
_exptl_absorpt_coefficient_mu    36.165
_exptl_absorpt_correction_T_max  0.338
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    4.536
_exptl_crystal_description       Plate
_exptl_crystal_F_000             806.000
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.00
_refine_diff_density_min         -11.76
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0456
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0149
_refine_ls_shift/su_max          0.0001740
_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: 
 0.180 0.162 0.132 0.910E-01 0.350E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0290
_refine_ls_wR_factor_gt          0.0115
_refine_ls_wR_factor_ref         0.0112
_reflns_limit_h_max              0
_reflns_limit_h_min              -5
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                371
_reflns_number_total             650
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.08
_oxford_diffrn_Wilson_scale      577.51
_oxford_refine_ls_r_factor_ref   0.0138
_oxford_refine_ls_scale          0.07975(17)
_oxford_reflns_number_all        649
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ic500890r_si_001.cif
_cod_data_source_block           GdAu3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340105--4340108.cif.
;
_cod_original_cell_volume        694.62(16)
_cod_original_sg_symbol_H-M      'P 63/m c m '
_cod_original_formula_sum        'C6 H6 Au3 Gd1 N6 O3'
_cod_database_code               4340108