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_7047364
_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 N16 Ni6 O16 Y, 0.5(Cl O4), 0.5 (N O3), 2.5(H2 O), 1.4(C2 N H3)'
_chemical_formula_sum            'C86.8 H91.2 Cl0.5 N17.9 Ni6 O22 Y'
_chemical_formula_weight         2196.07
_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                81.20(5)
_cell_angle_beta                 78.03(4)
_cell_angle_gamma                75.30(4)
_cell_formula_units_Z            2
_cell_length_a                   13.078(6)
_cell_length_b                   17.030(9)
_cell_length_c                   22.287(9)
_cell_measurement_reflns_used    2735
_cell_measurement_temperature    82(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.75
_cell_volume                     4670(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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 (Sheldrick, 2018)'
_diffrn_ambient_temperature      82(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur R with Ruby CCD detector'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_av_unetI/netI     0.2708
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.624
_diffrn_reflns_theta_min         2.750
_exptl_absorpt_coefficient_mu    1.892
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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    1.562
_exptl_crystal_description       plate
_exptl_crystal_F_000             2258
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1264
_refine_ls_number_reflns         17476
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.2277
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0401P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7521
_reflns_number_total             17476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02855a2.cif
_cod_data_source_block           at2830ra
_cod_depositor_comments
'Adding full bibliography for 7047364--7047366.cif.'
_cod_original_formula_sum        'C86.80 H91.20 Cl0.50 N17.90 Ni6 O22 Y'
_cod_database_code               7047364
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              67613