Heterobimetallic lanthanide-gold coordination polymers: structure and emissive properties of isomorphous [(n)Bu(4)N](2)[Ln(NO(3))(4)Au(CN)(2)] 1-D chains.
Roberts, Ryan J.; Li, Xiaobo; Lacey, Tye F.; Pan, Zhong; Patterson, Howard H.; Leznoff, Daniel B.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 6992–6997; doi:10.1039/c2dt30156c

data_7019291
_publ_section_title
;
 Heterobimetallic lanthanide-gold coordination polymers: structure and
 emissive properties of isomorphous [(n)Bu(4)N](2)[Ln(NO(3))(4)Au(CN)(2)]
 1-D chains.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6992
_journal_page_last               6997
_journal_paper_doi               10.1039/c2dt30156c
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C2 Au Gd N6 O12, 2(C16 H36 N)'
_chemical_formula_sum            'C34 H72 Au Gd N8 O12'
_chemical_formula_weight         1139.22
_chemical_name_systematic        ?
_space_group_IT_number           24
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2b 2c'
_symmetry_space_group_name_H-M   'I 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9857(2)
_cell_length_b                   12.0414(2)
_cell_length_c                   35.0246(6)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.33
_cell_volume                     5054.91(15)
_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 0.987
_diffrn_measured_fraction_theta_max 0.985
_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  0.025
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            14528
_diffrn_reflns_theta_full        25.076
_diffrn_reflns_theta_max         25.588
_diffrn_reflns_theta_min         1.788
_exptl_absorpt_coefficient_mu    4.256
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       Block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.184
_refine_diff_density_max         2.39
_refine_diff_density_min         -1.52
_refine_ls_abs_structure_details 'Flack (1983), 1976 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.16(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0601
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.0005400
_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:
0.848 0.906 1.01 0.443 0.338
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0439
_refine_ls_wR_factor_gt          0.0252
_refine_ls_wR_factor_ref         0.0250
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              41
_reflns_limit_l_min              0
_reflns_number_gt                4091
_reflns_number_total             4617
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.94
_oxford_diffrn_Wilson_scale      100.85
_oxford_refine_ls_r_factor_ref   0.0425
_oxford_refine_ls_scale          0.05533(6)
_oxford_reflns_number_all        4596
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c2dt30156c.txt
_cod_data_source_block           3-Gd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'I 21 21 21 '
_cod_original_formula_sum        'C34 H72 Au1 Gd1 N8 O12'
_cod_database_code               7019291