A belt-like one-dimensional Dy chain exhibiting slow magnetic relaxation behavior.
Chen, Zhi; Lan, Yanhua; Su, Chenliang; Zhang, Yi-Quan; Wernsdorfer, Wolfgang; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15298–15302; doi:10.1039/c8dt03751e

data_7701904
_publ_section_title
;
 A belt-like one-dimensional Dy chain exhibiting slow magnetic relaxation
 behavior.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15298
_journal_page_last               15302
_journal_paper_doi               10.1039/c8dt03751e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C58 H35 Dy3 F18 N2 O15'
_chemical_formula_sum            'C58 H35 Dy3 F18 N2 O15'
_chemical_formula_weight         1829.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-10-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-02 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.426(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0657(3)
_cell_length_b                   37.2319(9)
_cell_length_c                   18.4820(5)
_cell_measurement_reflns_used    11173
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.9784
_cell_measurement_theta_min      2.3396
_cell_volume                     6147.9(3)
_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
;
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, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_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   -4.00   27.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5222  -37.0000   30.0000 31

  2 omega  -54.00   42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5222  -37.0000 -150.0000 96

  3 omega  -88.00   10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9910  -77.0000    0.0000 98

  4 omega  -91.00  -59.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9910  179.0000 -120.0000 32
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0136167000
_diffrn_orient_matrix_UB_12      -0.0183434000
_diffrn_orient_matrix_UB_13      0.0088375000
_diffrn_orient_matrix_UB_21      0.0185117000
_diffrn_orient_matrix_UB_22      -0.0025366000
_diffrn_orient_matrix_UB_23      -0.0400844000
_diffrn_orient_matrix_UB_31      0.0670038000
_diffrn_orient_matrix_UB_32      0.0044354000
_diffrn_orient_matrix_UB_33      0.0135588000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26603
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.344
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52399
_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            colorless
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3508
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         10819
_refine_ls_number_restraints     807
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+46.1130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8033
_reflns_number_total             10819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03751e2.cif
_cod_data_source_block           1
_cod_database_code               7701904
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C12DY1
_chemical_oxdiff_usercomment     CZFDY-2
_shelx_estimated_absorpt_t_max   0.707
_shelx_estimated_absorpt_t_min   0.317
_reflns_odcompleteness_completeness 99.83
_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 O(H) groups
2. Restrained distances
 H14-O14
 0.84 with sigma of 0.01
 H15-O15
 0.84 with sigma of 0.01
 F9-F8
 2.1 with sigma of 0.02
 F7-F9
 2.1 with sigma of 0.02
 F12'-F11'
 2.1 with sigma of 0.02
 F11'-F10'
 2.1 with sigma of 0.02
 C31-F11'
 1.32 with sigma of 0.02
 F12'-F10'
 2.1 with sigma of 0.02
 C31-F12'
 1.32 with sigma of 0.02
 F14-F15
 2.1 with sigma of 0.02
 F15-F13
 2.1 with sigma of 0.02
 F15-C39
 1.32 with sigma of 0.02
 F15'-F13'
 2.1 with sigma of 0.02
 F14'-F15'
 2.1 with sigma of 0.02
 C39-F15'
 1.32 with sigma of 0.02
 F18-F17
 2.1 with sigma of 0.02
 F16-F18
 2.1 with sigma of 0.02
 C47-F18
 1.32 with sigma of 0.02
 F7'-F8'
 2.1 with sigma of 0.02
 F12-F10
 2.1 with sigma of 0.02
 F11-F12
 2.1 with sigma of 0.02
 C31-F12
 1.32 with sigma of 0.02
 F17-F16
 2.1 with sigma of 0.02
 F18'-F17'
 2.1 with sigma of 0.02
 F16'-F18'
 2.1 with sigma of 0.02
 F17'-F16'
 2.1 with sigma of 0.02
 C47-F17'
 1.32 with sigma of 0.02
 C47-F18'
 1.32 with sigma of 0.02
 C47-F16'
 1.32 with sigma of 0.02
 C47-F16
 1.32 with sigma of 0.02
 C47-F17
 1.32 with sigma of 0.02
 F13'-F14'
 2.1 with sigma of 0.02
 C39-F14'
 1.32 with sigma of 0.02
 C39-F13'
 1.32 with sigma of 0.02
 C31-F10'
 1.32 with sigma of 0.02
 F13-F14
 2.1 with sigma of 0.02
 F10-F11
 2.1 with sigma of 0.02
 F8-F7
 2.1 with sigma of 0.02
 C39-F14
 1.32 with sigma of 0.02
 C39-F13
 1.32 with sigma of 0.02
 C31-F10
 1.32 with sigma of 0.02
 C31-F11
 1.32 with sigma of 0.02
 F5-F6
 2.1 with sigma of 0.02
 F4-F5
 2.1 with sigma of 0.02
 F6-F4
 2.1 with sigma of 0.02
 C28-C31
 1.5 with sigma of 0.01
 C47-C44
 1.5 with sigma of 0.01
 C36-C39
 1.5 with sigma of 0.01
 F2-F3
 2.1 with sigma of 0.02
 F1-F2
 2.1 with sigma of 0.02
 F3-F1
 2.1 with sigma of 0.02
 F3'-F1'
 2.1 with sigma of 0.02
 C7-F3
 1.32 with sigma of 0.02
 F3'-C7
 1.32 with sigma of 0.02
 C7-F1'
 1.32 with sigma of 0.02
 C7-F2
 1.32 with sigma of 0.02
 C7-F1
 1.32 with sigma of 0.02
 C4-C7
 1.5 with sigma of 0.01
 F2'-F3'
 2.1 with sigma of 0.02
 F1'-F2'
 2.1 with sigma of 0.02
 C7-F2'
 1.32 with sigma of 0.02
 F9-C23
 1.32 with sigma of 0.02
 C23-F8'
 1.32 with sigma of 0.02
 C23-F7'
 1.32 with sigma of 0.02
 C23-F8
 1.32 with sigma of 0.02
 F7-C23
 1.32 with sigma of 0.02
 C20-C23
 1.5 with sigma of 0.01
 F8'-F9'
 2.1 with sigma of 0.02
 F9'-F7'
 2.1 with sigma of 0.02
 C23-F9'
 1.32 with sigma of 0.02
 O13-H13
 0.84 with sigma of 0.01
 C15-F6
 1.32 with sigma of 0.02
 C15-F4
 1.32 with sigma of 0.02
 C15-F5
 1.32 with sigma of 0.02
 C15-C12
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C29 \\sim C27 \\sim C28 \\sim C31: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C53 \\sim C52 \\sim C51 \\sim C50 \\sim C49: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C45 \\sim C43 \\sim C44 \\sim C47: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C56 \\sim C55 \\sim C54 \\sim N2 \\sim C58 \\sim C57: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C39 \\sim C38 \\sim C33 \\sim C40:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C48 \\sim C41 \\sim C46 \\sim C45 \\sim C44 \\sim C43 \\sim C42 \\sim C47:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
C4 \\sim C6 \\sim C1 \\sim C8 \\sim C2 \\sim C3 \\sim C5 \\sim C7 \\sim F1
\\sim F2 \\sim F3 \\sim F1' \\sim F2' \\sim F3': within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C21 \\sim C19 \\sim C18 \\sim C17 \\sim C22 \\sim C20 \\sim C23 \\sim C24 \\sim
F7 \\sim F8 \\sim F9 \\sim F7' \\sim F8' \\sim F9': within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C15 \\sim C12 \\sim C13 \\sim C14 \\sim C9 \\sim C10 \\sim C11 \\sim F4 \\sim
F5 \\sim F6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C48) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(F2') \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F4) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F14) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F17) \\sim Ueq,
Uanis(F16) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F18') \\sim Ueq, Uanis(F14') \\sim Ueq, Uanis(F8') \\sim Ueq, Uanis(F11')
\\sim Ueq, Uanis(F9') \\sim Ueq, Uanis(F12') \\sim Ueq, Uanis(F13') \\sim Ueq,
Uanis(F15') \\sim Ueq, Uanis(F16') \\sim Ueq, Uanis(F10') \\sim Ueq, Uanis(F1')
\\sim Ueq, Uanis(F7') \\sim Ueq, Uanis(F17') \\sim Ueq, Uanis(F3') \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(F7')=Sof(F8')=Sof(F9')=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
 Sof(F10')=Sof(F11')=Sof(F12')=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(F13')=Sof(F14')=Sof(F15')=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(3)
 Sof(F1')=Sof(F2')=Sof(F3')=1-FVAR(4)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(4)
 Sof(F16')=Sof(F17')=Sof(F18')=1-FVAR(5)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13A), C14(H14A),
 C18(H18), C19(H19), C21(H21), C22(H22), C26(H26), C27(H27), C29(H29), C30(H30),
  C34(H34), C35(H35), C37(H37), C38(H38), C42(H42), C43(H43), C45(H45),
 C46(H46), C49(H49), C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57),
  C58(H58)
5.b Fitted hexagon refined as free rotating group:
 C25(C26,C27,C28,C29,C30)
;
_olex2_submission_special_instructions 'No special instructions were received'