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_7041678
_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 Gd2 N8 O26, C H2 Cl2'
_chemical_formula_sum            'C75 H102 Cl8 Co6 Gd2 N8 O26'
_chemical_formula_weight         2483.32
_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                112.443(4)
_cell_angle_beta                 101.304(4)
_cell_angle_gamma                110.312(4)
_cell_formula_units_Z            1
_cell_length_a                   14.1100(6)
_cell_length_b                   14.4733(7)
_cell_length_c                   15.5524(7)
_cell_measurement_reflns_used    10361
_cell_measurement_temperature    122.2(3)
_cell_measurement_theta_max      28.7130
_cell_measurement_theta_min      3.3340
_cell_volume                     2547.6(3)
_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      122.2(3)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.6178
_diffrn_measurement_details
;
  1 omega   23.00   60.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000   90.0000 37

  2 omega  -12.00   16.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000  -60.0000 28

  3 omega   -5.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000    0.0000 75

  4 omega    2.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   57.0000 -150.0000 70

  5 omega  -46.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -19.0000    0.0000 97

  6 omega   57.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497 -178.0000   30.0000 37

  7 omega  -86.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5841    0.0000   60.0000 69
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0122056000
_diffrn_orient_matrix_UB_12      0.0576215000
_diffrn_orient_matrix_UB_13      0.0252523000
_diffrn_orient_matrix_UB_21      -0.0566100000
_diffrn_orient_matrix_UB_22      -0.0161782000
_diffrn_orient_matrix_UB_23      -0.0142484000
_diffrn_orient_matrix_UB_31      0.0012485000
_diffrn_orient_matrix_UB_32      -0.0027488000
_diffrn_orient_matrix_UB_33      0.0447510000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18571
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.878
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85839
_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    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.440
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8978
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0400P)^2^+8.4260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7961
_reflns_number_total             8978
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04375e2.cif
_cod_data_source_block           p150407j
_cod_depositor_comments
'Adding full bibliography for 7041675--7041678.cif.'
_cod_original_cell_volume        2547.6(2)
_cod_database_code               7041678
_chemical_oxdiff_formula         C1H1O1N1MN1
_chemical_oxdiff_usercomment     ZXQ
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.752
_reflns_odcompleteness_completeness 99.87
_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-C16 = C18-C16 = C19-C16 = C19A-C16 = C20-C16 = C20A-C16
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C18 \\sim C19 \\sim C20 \\sim C24 \\sim C38 \\sim Cl5 \\sim C18A \\sim C16:
within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C20) = Uanis(C20A)
Uanis(C18) = Uanis(C18A)
Uanis(C19) = Uanis(C19A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
4. Others
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(2)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(2)
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(3)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(3)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(4)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(4)
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(5)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(5)
 Fixed Sof: Cl4(0.5) Cl5(0.5) C38(0.5) H38A(0.5) H38B(0.5) C23A(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) C23(0.5) H23D(0.5) H23E(0.5) H23F(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), C12(H12), C13(H13), C14(H14)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), 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), C20A(H20D,H20E,H20F), C18A(H18D,H18E,H18F), C19A(H19D,
 H19E,H19F), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C23A(H23A,H23B,H23C),
 C23(H23D,H23E,H23F)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'