Assembly of single molecular magnets from dinuclear to 2D Dy-compounds with significant change of relaxation energy barriers.
Chen, Zhi; Fang, Ming; Kang, Xiao-Min; Hou, Yin-Ling; Zhao, Bin; Dalton transactions (Cambridge, England : 2003) 45 (2015) 85–88; doi:10.1039/c5dt02444g

data_7037517
_publ_section_title
;
 Assembly of single molecular magnets from dinuclear to 2D Dy-compounds
 with significant change of relaxation energy barriers.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              85
_journal_page_last               88
_journal_paper_doi               10.1039/c5dt02444g
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C50 H34 Dy2 N4 O12 S6'
_chemical_formula_sum            'C50 H34 Dy2 N4 O12 S6'
_chemical_formula_weight         1400.23
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-06-18 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.889(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.905(4)
_cell_length_b                   15.277(5)
_cell_length_c                   26.166(6)
_cell_measurement_reflns_used    17790
_cell_measurement_temperature    113
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.8
_cell_volume                     5158(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)
;
_computing_data_reduction
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CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)
;
_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      113
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
    Number of images: 90
               Slice: -110.0000 - 70.0000
         Image width: 2.0000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 45.0739
              2theta: -19.9391
scan:
    Number of images: 70
               Slice: -110.0000 - 30.0000
         Image width: 2.0000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 45.0739
              2theta: -19.9391
scan:
    Number of images: 60
               Slice: -110.0000 - 10.0000
         Image width: 2.0000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 45.0739
              2theta: -19.9391
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.068279
_diffrn_orient_matrix_UB_12      -0.019153
_diffrn_orient_matrix_UB_13      0.017151
_diffrn_orient_matrix_UB_21      -0.012987
_diffrn_orient_matrix_UB_22      0.010392
_diffrn_orient_matrix_UB_23      0.063308
_diffrn_orient_matrix_UB_31      -0.005328
_diffrn_orient_matrix_UB_32      -0.040462
_diffrn_orient_matrix_UB_33      0.005549
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41908
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.825
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.184
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         9062
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0477P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7901
_reflns_number_total             9062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02444g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037517--7037518.cif.
;
_cod_database_code               7037517
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.568
_shelx_estimated_absorpt_t_min   0.568
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C9A-C1H
 1.42 with sigma of 0.02
 C8B-C11
 1.42 with sigma of 0.02
 S9B-C1H
 1.72 with sigma of 0.02
 C9A-C19
 1.38 with sigma of 0.02
 C19-C8B
 1.38 with sigma of 0.02
 C19-S9B
 1.72 with sigma of 0.02
 C19-S8A
 1.72 with sigma of 0.02
 S8A-C11
 1.72 with sigma of 0.02
 C1A-C9
 1.38 with sigma of 0.02
 C1A-C16
 1.42 with sigma of 0.02
 C9-C7
 1.38 with sigma of 0.02
 C7-C13
 1.42 with sigma of 0.02
 C18-C6B
 1.38 with sigma of 0.02
 C6B-C1D
 1.42 with sigma of 0.02
 C13A-C18
 1.38 with sigma of 0.02
 C13A-C1C
 1.42 with sigma of 0.02
 C1FA-C17
 1.36 with sigma of 0.02
 C3B-C12
 1.38 with sigma of 0.02
 C3B-C14
 1.42 with sigma of 0.02
 C12-S3A
 1.7 with sigma of 0.02
 C14-S3A
 1.7 with sigma of 0.02
 C8-C12
 1.38 with sigma of 0.02
 C8-C14
 2.33 with sigma of 0.02
 C12-S39
 1.7 with sigma of 0.02
 C8-C1E
 1.42 with sigma of 0.02
 S39-C1E
 1.7 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1FB) \\sim Ueq, Uanis(C1FA) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C6A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1E) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C7) = Uanis(C1A) = Uanis(S2) = Uanis(S1G)
Uanis(S9B) = Uanis(C9A) = Uanis(C8B) = Uanis(S8A)
Uanis(C6B) = Uanis(S6A)
Uanis(C1FB) = Uanis(C1FA)
Uanis(S11B) = Uanis(S11A)
Uanis(C3B) = Uanis(C8) = Uanis(S39) = Uanis(S3A)
4. Others
 Sof(C6B)=Sof(H6B)=Sof(S13B)=Sof(H1CA)=Sof(H1DA)=1-FVAR(1)
 Sof(H1C)=Sof(H1D)=Sof(S6A)=Sof(C13A)=Sof(H13A)=FVAR(1)
 Sof(C8B)=Sof(H8B)=Sof(S9B)=Sof(H1HA)=Sof(H11A)=1-FVAR(2)
 Sof(H1H)=Sof(H11)=Sof(S8A)=Sof(C9A)=Sof(H9A)=FVAR(2)
 Sof(H13B)=Sof(H16A)=Sof(C1A)=Sof(H1A)=Sof(S1G)=1-FVAR(3)
 Sof(C7)=Sof(H7)=Sof(S2)=Sof(H13)=Sof(H16)=FVAR(3)
 Sof(C3B)=Sof(H3B)=Sof(H14A)=Sof(H1EA)=Sof(S39)=1-FVAR(4)
 Sof(C8)=Sof(H8)=Sof(H14)=Sof(H1E)=Sof(S3A)=FVAR(4)
 Sof(S11B)=Sof(H17A)=Sof(C0AA)=Sof(H0AA)=Sof(C1FA)=Sof(H1FA)=1-FVAR(5)
 Sof(H17)=Sof(C1FB)=Sof(H1FB)=Sof(C6A)=Sof(H6A)=Sof(S11A)=FVAR(5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37),
 C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47),
  C48(H48), C49(H49), C50(H50), C6B(H6B), C8B(H8B), C17(H17A), C17(H17),
 C1C(H1CA), C1C(H1C), C1D(H1DA), C1D(H1D), C1FB(H1FB), C1H(H1HA), C1H(H1H),
 C0AA(H0AA), C11(H11A), C11(H11), C13A(H13A), C9A(H9A), C7(H7), C13(H13),
 C13(H13B), C16(H16), C16(H16A), C1A(H1A), C3B(H3B), C8(H8), C14(H14A),
 C14(H14), C1E(H1E), C1E(H1EA), C6A(H6A), C1FA(H1FA)
;
_olex2_submission_special_instructions 'No special instructions were received'