Lanthanide hydroxide ribbons assembled in a 2D network: slow relaxation of the magnetization in the dysprosium(iii) complex.
Ma, Xiaozhou; Xu, Na; Gao, Chen; Li, Leilei; Wang, Bingwu; Shi, Wei; Cheng, Peng; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5276–5279; doi:10.1039/c5dt00185d

data_7034007
_publ_section_title
;
 Lanthanide hydroxide ribbons assembled in a 2D network: slow relaxation
 of the magnetization in the dysprosium(iii) complex.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5276
_journal_page_last               5279
_journal_paper_doi               10.1039/c5dt00185d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C14 H22 O11 Tb2, H2 O'
_chemical_formula_sum            'C14 H24 O12 Tb2'
_chemical_formula_weight         702.17
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2014-12-16 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                71.781(10)
_cell_angle_beta                 82.756(8)
_cell_angle_gamma                75.432(8)
_cell_formula_units_Z            2
_cell_length_a                   7.1577(5)
_cell_length_b                   9.9319(10)
_cell_length_c                   14.9339(17)
_cell_measurement_reflns_used    4054
_cell_measurement_temperature    130.6(9)
_cell_measurement_theta_max      28.8000
_cell_measurement_theta_min      3.7850
_cell_volume                     974.70(18)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      130.6(9)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega    1.00   26.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000  -30.0000 25

  2 omega  -12.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   19.0000  -90.0000 100

  3 omega   32.00   81.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372 -135.0000 -110.0000 49

  4 omega  -47.00   48.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -77.0000  -30.0000 95

  5 omega   -8.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000   90.0000 96

  6 omega  -60.00  -35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185 -178.0000  -30.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0852928000
_diffrn_orient_matrix_UB_12      0.0272535000
_diffrn_orient_matrix_UB_13      -0.0101000000
_diffrn_orient_matrix_UB_21      0.0126982000
_diffrn_orient_matrix_UB_22      -0.0181147000
_diffrn_orient_matrix_UB_23      0.0490378000
_diffrn_orient_matrix_UB_31      0.0554544000
_diffrn_orient_matrix_UB_32      -0.0698831000
_diffrn_orient_matrix_UB_33      -0.0004733000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6604
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40175
_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            White
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0260P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                3047
_reflns_number_total             3424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00185d2.cif
_cod_data_source_block           p140617c
_cod_depositor_comments
'Adding full bibliography for 7034007--7034008.cif.'
_cod_original_cell_volume        974.70(17)
_cod_database_code               7034007
_chemical_oxdiff_formula         'C Dy'
_reflns_odcompleteness_completeness 99.87
_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 C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C1) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Free rotating group:
 O12(H12C,H12D)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C7(H7A,H7B), C6(H6A,H6B), C13(H13A,H13B)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C4(H4A,H4B,H4C), C11(H11C,H11D,H11E), C3(H3A,H3B,H3C)
;
_olex2_submission_special_instructions 'No special instructions were received'