Slow magnetic relaxation in a lanthanide helix chain compound [Dy(HNA)(NA)2(NO3)]n (HNA = nicotinic acid).
Liu, Shuang; Li, Lei-Lei; Li, Han; Gao, Hong-Ling; Cui, Jian-Zhong; Cheng, Peng; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6169–6174; doi:10.1039/c5dt00205b

data_7034087
_publ_section_title
;
 Slow magnetic relaxation in a lanthanide helix chain compound
 [Dy(HNA)(NA)2(NO3)]n (HNA = nicotinic acid).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6169
_journal_page_last               6174
_journal_paper_doi               10.1039/c5dt00205b
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H13 Dy N4 O9'
_chemical_formula_sum            'C18 H13 Dy N4 O9'
_chemical_formula_weight         591.82
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2015-02-04 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.1993(9)
_cell_length_b                   11.1993(9)
_cell_length_c                   26.5836(18)
_cell_measurement_reflns_used    3023
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      28.1630
_cell_measurement_theta_min      3.6320
_cell_volume                     2887.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      128(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   34.00   59.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372 -178.0000   60.0000 25

  2 omega  -48.00   41.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   77.0000  150.0000 89
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0703118000
_diffrn_orient_matrix_UB_12      0.0245644000
_diffrn_orient_matrix_UB_13      0.0057828000
_diffrn_orient_matrix_UB_21      -0.0125871000
_diffrn_orient_matrix_UB_22      -0.0687615000
_diffrn_orient_matrix_UB_23      0.0000594000
_diffrn_orient_matrix_UB_31      0.0153921000
_diffrn_orient_matrix_UB_32      0.0051526000
_diffrn_orient_matrix_UB_33      -0.0260384000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5649
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.64
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.945
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1722
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2241
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0130P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                2104
_reflns_number_total             2241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00205b2.cif
_cod_data_source_block           p131202h
_cod_depositor_comments
'Adding full bibliography for 7034087--7034088.cif.'
_cod_database_code               7034087
_chemical_oxdiff_formula         C1H1O1N1DY1
_chemical_oxdiff_usercomment     DYLS
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C9(H9), C15(H15), N2(H2), C17(H17), C13(H13), C11(H11),
 C5(H5), C16(H16), C3(H3), C10(H10), C1(H1)
;