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_7041676
_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 N8 O26 Y2, C H2 Cl2'
_chemical_formula_sum            'C75 H102 Cl8 Co6 N8 O26 Y2'
_chemical_formula_weight         2346.64
_chemical_name_common            Y2Co6C75H102N8O26Cl8
_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     iterative
_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                112.538(4)
_cell_angle_beta                 101.249(3)
_cell_angle_gamma                110.012(3)
_cell_formula_units_Z            1
_cell_length_a                   14.0304(5)
_cell_length_b                   14.5043(5)
_cell_length_c                   15.4525(7)
_cell_measurement_reflns_used    9665
_cell_measurement_temperature    121(1)
_cell_measurement_theta_max      28.7490
_cell_measurement_theta_min      3.3030
_cell_volume                     2528.9(2)
_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      121(1)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.8448
_diffrn_measurement_details
;
  1 omega   53.00   79.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   57.0000  120.0000 26

  2 omega    1.00   45.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000 -150.0000 44

  3 omega   13.00   60.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000    0.0000 47

  4 omega  -48.00   35.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -57.0000 -120.0000 83

  5 omega   24.00   51.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000 -180.0000 27

  6 omega   -9.00   75.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000  120.0000 84

  7 omega   -6.00   21.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000 -180.0000 27

  8 omega  -55.00   60.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -19.0000  -60.0000 115
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0565169000
_diffrn_orient_matrix_UB_12      -0.0312745000
_diffrn_orient_matrix_UB_13      -0.0310125000
_diffrn_orient_matrix_UB_21      0.0092507000
_diffrn_orient_matrix_UB_22      0.0262080000
_diffrn_orient_matrix_UB_23      -0.0301053000
_diffrn_orient_matrix_UB_31      0.0095626000
_diffrn_orient_matrix_UB_32      -0.0434982000
_diffrn_orient_matrix_UB_33      -0.0317522000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0454
_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       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20067
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.888
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71116
_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    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8913
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0650P)^2^+6.7730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7510
_reflns_number_total             8913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04375e2.cif
_cod_data_source_block           p150407x
_cod_depositor_comments
'Adding full bibliography for 7041675--7041678.cif.'
_cod_original_cell_volume        2528.90(18)
_cod_database_code               7041676
_chemical_oxdiff_formula         C1H1O1N1CO1Y1
_chemical_oxdiff_usercomment     376
_reflns_odcompleteness_completeness 99.88
_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 C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18A-C15
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C22 \\sim C22A \\sim C23 \\sim C23A \\sim C24B \\sim C24A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C18 \\sim C18A \\sim C17 \\sim C17A \\sim C19 \\sim C19A \\sim C38: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C23A)
\\sim Ueq, Uanis(C24B) \\sim Ueq, Uanis(C24A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C17A)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C38) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) = Uanis(C18A)
Uanis(C19) = Uanis(C19A)
Uanis(C24A) = Uanis(C24B)
Uanis(C23) = Uanis(C23A)
Uanis(C22) = Uanis(C22A)
Uanis(C17) = Uanis(C17A)
4. Others
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(2)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(2)
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(3)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(3)
 Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(4)
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(4)
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(5)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(5)
 Fixed Sof: Cl4(0.5) Cl5(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C18A(0.5)
 H18D(0.5) H18E(0.5) H18F(0.5) C38(0.5) H38A(0.5) H38B(0.5)
5.a Riding coordinates:
 O1(H1), O2(H2A)
5.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C17A(H17D,H17E,
 H17F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C24A(H24A,H24B,H24C), C22A(H22D,H22E,H22F), C23A(H23D,
 H23E,H23F), C24B(H24D,H24E,H24F), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'