Two 3d-4f double helical chains including [Dy2M2]n (M = Ni(II) and Co(II)) cores exhibiting slow magnetic relaxation.
She, Shixiong; Li, Yahong; Li, Wu; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10830–10835; doi:10.1039/c6dt00951d

data_7039486
_publ_section_title
;
 Two 3d-4f double helical chains including [Dy2M2]n (M = Ni(II) and
 Co(II)) cores exhibiting slow magnetic relaxation.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10830
_journal_page_last               10835
_journal_paper_doi               10.1039/c6dt00951d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C60 H50 Dy2 N5 Ni2 O22, C62 H51 Dy2 N5 Ni2 O23, N O3,12(H2O),2(C2H5OH)'
_chemical_formula_sum            'C126 H137 Dy4 N11 Ni4 O62'
_chemical_formula_weight         3682.30
_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_Hall           'I 4bw'
_space_group_name_H-M_alt        'I 41'
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-06-03
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-03 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.2770(12)
_cell_length_b                   26.2770(12)
_cell_length_c                   44.4110(15)
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      0.900
_cell_volume                     30665(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      291.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  MoK\a
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            111960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         1.579
_exptl_absorpt_coefficient_mu    2.495
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             14736
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
?
;
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.533(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1713
_refine_ls_number_reflns         36977
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+10.0439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0797
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                27657
_reflns_number_total             36977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00951d2.cif
_cod_data_source_block           1_sq_s
_cod_depositor_comments
'Adding full bibliography for 7039485--7039486.cif.'
_cod_original_cell_volume        30665(3)
_cod_database_code               7039486
_shelx_estimated_absorpt_t_max   0.737
_shelx_estimated_absorpt_t_min   0.531
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.467(6) 0.533(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Others
 Fixed Uiso: H1WA(0.052) H1WB(0.052) H2WA(0.067) H2WB(0.067) H3WA(0.055)
 H3WB(0.055) H4WA(0.056) H4WB(0.056)
 Fixed X: H1WA(0.3726) H1WB(0.368701) H2WA(0.285399) H2WB(0.323501)
 H3WA(0.2554) H3WB(0.2849) H4WA(0.347301) H4WB(0.3069)
 Fixed Y: H1WA(-0.1334) H1WB(-0.1893) H2WA(-0.0568) H2WB(-0.064301) H3WA(-
 0.2211) H3WB(-0.2563) H4WA(0.159201) H4WB(0.117801)
 Fixed Z: H1WA(0.332399) H1WB(0.320201) H2WA(0.225801) H2WB(0.199)
 H3WA(0.1862) H3WB(0.2032) H4WA(0.3821) H4WB(0.3908)
4.a Rotating group:
 O5W(H5WA,H5WB)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C20(H20), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28),
  C33(H33), C34(H34), C35(H35), C38(H38), C40(H40), C41(H41), C42(H42),
 C43(H43), C48(H48), C49(H49), C50(H50), C53(H53), C55(H55), C56(H56), C57(H57),
  C58(H58), C63(H63), C64(H64), C65(H65), C68(H68), C70(H70), C71(H71),
 C72(H72), C73(H73), C78(H78), C79(H79), C80(H80), C83(H83), C85(H85), C86(H86),
  C87(H87), C88(H88), C93(H93), C94(H94), C95(H95), C98(H98), C100(H100),
 C101(H101), C102(H102), C103(H103), C108(H108), C109(H109), C110(H110),
 C113(H113), C115(H115), C116(H116), C117(H117), C118(H118)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C31(H31A,H31B,H31C), C46(H46A,H46B,
 H46C), C61(H61A,H61B,H61C), C76(H76A,H76B,H76C), C91(H91A,H91B,H91C),
 C106(H10A,H10B,H10C), C122(H12A,H12B,H12C)
;
_shelx_res_checksum              89354
_shelx_fab_checksum              72482
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'