Bifunctional Mixed-Lanthanide Cyano-Bridged Coordination Polymers Ln0.5Ln'0.5(H2O)5[W(CN)8] (Ln/Ln' = Eu3+/Tb3+, Eu3+/Gd3+, Tb3+/Sm3+)
Elena Chelebaeva; Jérôme Long; Joulia Larionova; Rute A. S. Ferreira; Luis D. Carlos; Filipe A. Almeida Paz; José B. R. Gomes; Alexander Trifonov; Christian Guérin; Yannick Guari; Inorganic Chemistry 51 (2012) 9005–9016; doi:10.1021/ic301144j

data_4330082
_publ_contact_author_address
; Institut Charles Gerhardt Montpellier
  UMR 5253
  CNRS-UM2-ENSCM-UM1
  Chimie Moleculaire et Organisation du Solide
  Universite Montpellier II
  Place E. Bataillon
  34095 Montpellier cedex 5
  France
;
_publ_contact_author_email       joulia@univ-montp2.fr
_publ_contact_author_name        'Professor Joulia Larionova'
_publ_section_title
;
 Bifunctional Mixed-Lanthanide Cyano-Bridged Coordination Polymers
 Ln0.5Ln'0.5(H2O)5[W(CN)8] (Ln/Ln' = Eu3+/Tb3+, Eu3+/Gd3+, Tb3+/Sm3+)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9005
_journal_page_last               9016
_journal_paper_doi               10.1021/ic301144j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C16 H20 N16 O10 Sm Tb W2'
_chemical_formula_sum            'C16 H20 N16 O10 Sm Tb W2'
_chemical_formula_weight         1273.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '26 January 2012'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.92020(10)
_cell_length_b                   10.92020(10)
_cell_length_c                   7.16970(10)
_cell_measurement_temperature    173(2)
_cell_volume                     854.992(16)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 8.4205
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27331
_diffrn_reflns_theta_full        34.81
_diffrn_reflns_theta_max         34.81
_diffrn_reflns_theta_min         3.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.507
_exptl_absorpt_correction_T_max  0.5267
_exptl_absorpt_correction_T_min  0.3911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.473
_exptl_crystal_description       Prism
_exptl_crystal_F_000             583
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+0.2067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0292
_refine_ls_wR_factor_ref         0.0295
_reflns_number_gt                974
_reflns_number_total             1055
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic301144j_si_002_3.cif
_cod_data_source_block           III-CCDC_753635
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4330082