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_7031350
_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         '2(H2 O), C18 H20 Gd2 N6 O16'
_chemical_formula_sum            'C18 H24 Gd2 N6 O18'
_chemical_formula_weight         926.93
_chemical_name_systematic
;
 ? 
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_space_group_crystal_system      triclinic
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_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-01
_audit_creation_method
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Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
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_cell_angle_alpha                91.341(2)
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_cell_formula_units_Z            2
_cell_length_a                   9.2400(4)
_cell_length_b                   10.1910(4)
_cell_length_c                   16.5190(7)
_cell_measurement_reflns_used    5865
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1428.51(11)
_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      100.0
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'xCalibur EOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9653
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.694
_exptl_absorpt_correction_T_max  0.405
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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    2.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.371
_refine_diff_density_min         -2.249
_refine_diff_density_rms         0.394
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0712P)^2^+17.0943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                4405
_reflns_number_total             5356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01104j2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7031349--7031350.cif.'
_cod_original_cell_volume        1428.51(10)
_cod_database_code               7031350
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, {H4WA,H4WB} of O4W, {H1WA,H1WB} of O1W, {H6WA,H6WB} of
  O6W, {H5WA,H5WB} of O5W, {H2WA,H2WB} of O2W
 At 1.5 times of:
  {H3WA,H3WB} of O3W
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O1W) \\sim
Ueq, Uanis(O3W) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
3.a Riding coordinates:
 O6W(H6WA,H6WB), O3W(H3WA,H3WB), O2W(H2WA,H2WB), O5W(H5WA,H5WB), O1W(H1WA,
 H1WB), O4W(H4WA,H4WB)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C17(H17A,H17B), C14(H14A,H14B), C5(H5A,H5B), C8(H8A,H8B),
 C11(H11A,H11B)
;