Structural and magnetic properties of some lanthanide (Ln = Eu(iii), Gd(iii) and Nd(iii)) cyanoacetate polymers: field-induced slow magnetic relaxation in the Gd and Nd substitutions.
Arauzo, A.; Lazarescu, A.; Shova, S.; Bartolomé, E; Cases, R.; Luzón, J; Bartolomé, J; Turta, C.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12342–12356; doi:10.1039/c4dt01104j

data_7031349
_publ_section_title
;
 Structural and magnetic properties of some lanthanide (Ln = Eu(iii),
 Gd(iii) and Nd(iii)) cyanoacetate polymers: field-induced slow magnetic
 relaxation in the Gd and Nd substitutions.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12342
_journal_page_last               12356
_journal_paper_doi               10.1039/c4dt01104j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C18 H20 Eu2 N6 O16, 2(H2 O)'
_chemical_formula_sum            'C18 H24 Eu2 N6 O18'
_chemical_formula_weight         916.35
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                91.619(3)
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_cell_angle_gamma                113.207(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2907(4)
_cell_length_b                   10.2235(4)
_cell_length_c                   16.6685(6)
_cell_measurement_reflns_used    7960
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9328
_cell_measurement_theta_min      3.1911
_cell_volume                     1452.84(11)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0516921000
_diffrn_orient_matrix_UB_12      0.0573342000
_diffrn_orient_matrix_UB_13      -0.0214198000
_diffrn_orient_matrix_UB_21      0.0355569000
_diffrn_orient_matrix_UB_22      -0.0447945000
_diffrn_orient_matrix_UB_23      -0.0154139000
_diffrn_orient_matrix_UB_31      -0.0545882000
_diffrn_orient_matrix_UB_32      -0.0204012000
_diffrn_orient_matrix_UB_33      -0.0334678000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.20
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69901
_exptl_absorpt_correction_type   multi-scan
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;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                5043
_reflns_number_total             5916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01104j2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7031349--7031350.cif.'
_cod_original_cell_volume        1452.84(9)
_cod_database_code               7031349
_chemical_oxdiff_formula         C12H12N3O15Eu1
_chemical_oxdiff_usercomment     EuCNA
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O2W(H2WA,H2WB), O4W(H4WA,H4WB), O3W(H3WA,H3WB), O1W(H1WA,H1WB), O6W(H6WA,
 H6WB), O5W(H5WA,H5WB)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C8(H8A,H8B), C17(H17A,H17B), C11(H11A,H11B), C5(H5A,H5B),
 C14(H14A,H14B)
;