The ferromagnetic [Ln2Co6] heterometallic complexes.
Zhao, Xiao-Qing; Wang, Jin; Bao, Dong-Xu; Xiang, Shuo; Liu, Ya-Jun; Li, Yun-Chun; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2196–2203; doi:10.1039/c6dt04375e

data_7041677
_publ_section_title
;
 The ferromagnetic [Ln2Co6] heterometallic complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2196
_journal_page_last               2203
_journal_paper_doi               10.1039/c6dt04375e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C74 H100 Cl6 Co6 Dy2 N8 O26, 0.5(C Cl2)'
_chemical_formula_sum            'C74.5 H101 Cl7 Co6 Dy2 N8 O26'
_chemical_formula_weight         2451.36
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-12-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2016-12-13 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                112.142(2)
_cell_angle_beta                 100.552(2)
_cell_angle_gamma                111.525(2)
_cell_formula_units_Z            1
_cell_length_a                   14.1416(3)
_cell_length_b                   14.4081(4)
_cell_length_c                   15.5303(4)
_cell_measurement_reflns_used    10549
_cell_measurement_temperature    121.1(2)
_cell_measurement_theta_max      28.3600
_cell_measurement_theta_min      3.1040
_cell_volume                     2529.78(14)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      121.1(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.6336
_diffrn_measurement_details
;
  1 omega  -24.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   19.0000 -150.0000 114

  2 omega  -19.00    7.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000  150.0000 26

  3 omega   70.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497 -178.0000  120.0000 25

  4 omega   16.00   60.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000  150.0000 44

  5 omega   -8.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000   30.0000 45

  6 omega  -10.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000  -90.0000 98

  7 omega  -70.00  -43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5841 -178.0000  -30.0000 27

  8 omega  -63.00  -36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5841 -178.0000 -150.0000 27

  9 omega  -19.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5841   37.0000   60.0000 72
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0574536000
_diffrn_orient_matrix_UB_12      0.0234595000
_diffrn_orient_matrix_UB_13      0.0125816000
_diffrn_orient_matrix_UB_21      -0.0051705000
_diffrn_orient_matrix_UB_22      0.0096180000
_diffrn_orient_matrix_UB_23      -0.0417661000
_diffrn_orient_matrix_UB_31      0.0070224000
_diffrn_orient_matrix_UB_32      0.0549712000
_diffrn_orient_matrix_UB_33      0.0303575000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21013
_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         2.897
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79099
_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            violet
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             1225
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8902
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+9.8253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7944
_reflns_number_total             8902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04375e2.cif
_cod_data_source_block           p150407y
_cod_depositor_comments
'Adding full bibliography for 7041675--7041678.cif.'
_cod_original_cell_volume        2529.79(12)
_cod_original_formula_sum        'C74.50 H101 Cl7 Co6 Dy2 N8 O26'
_cod_database_code               7041677
_chemical_oxdiff_formula         C1H1O1N1CO1DY1
_chemical_oxdiff_usercomment     375
_shelx_estimated_absorpt_t_max   0.856
_shelx_estimated_absorpt_t_min   0.740
_reflns_odcompleteness_completeness 99.86
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-Cl5
 1.75 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
4. Others
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Fixed Sof: Cl4(0.25) C38(0.25) Cl5(0.25)
5.a Riding coordinates:
 O1(H1), O2(H2A)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C23A(H23D,H23E,H23F), C24A(H24D,H24E,
 H24F), C25A(H25D,H25E,H25F)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'