Heterometallic lanthanide-centred [NiLn<sup>III</sup>] rings.
Canaj, Angelos B.; Tzimopoulos, Demetrios I.; Kalofolias, Dimitris A.; Siczek, Milosz; Lis, Tadeusz; Murrie, Mark; Milios, Constantinos J.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12863–12867; doi:10.1039/c8dt02855a

data_7047366
_publ_section_title
;
 Heterometallic lanthanide-centred [NiLn<sup>III</sup>] rings.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12863
_journal_page_last               12867
_journal_paper_doi               10.1039/c8dt02855a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C84 H82 Gd N16 Ni6 O16, Cl O4, 4(C2 H3 N), H2 O'
_chemical_formula_sum            'C92 H96 Cl Gd N20 Ni6 O21'
_chemical_formula_weight         2362.84
_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
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-08-21 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                81.23(8)
_cell_angle_beta                 78.33(7)
_cell_angle_gamma                74.33(6)
_cell_formula_units_Z            2
_cell_length_a                   13.217(6)
_cell_length_b                   17.084(6)
_cell_length_c                   22.417(9)
_cell_measurement_reflns_used    2847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.50
_cell_measurement_theta_min      2.85
_cell_volume                     4747(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics
'Diamond - Crystal and Molecular Structure Visualization'
_computing_publication_material  SHELXL-2018/1
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'KUMA diffractometer with Sapphire2 CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2651
_diffrn_reflns_av_unetI/netI     0.4198
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43539
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.850
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       plate
_exptl_crystal_F_000             2410
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.007
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.770
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1218
_refine_ls_number_reflns         16682
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      0.772
_refine_ls_R_factor_all          0.2535
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5170
_reflns_number_total             16682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02855a2.cif
_cod_data_source_block           at2816aa
_cod_depositor_comments
'Adding full bibliography for 7047364--7047366.cif.'
_cod_database_code               7047366
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.493
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              97760