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_7047365
_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 H84 Dy N16 Ni6 O16, 2.5(Cl O4), 0.5(N O3), 5.5 (N C2 H3), H2 O'
_chemical_formula_sum            'C95 H102.5 Cl2.5 Dy N22 Ni6 O28.5'
_chemical_formula_weight         2611.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
_cell_angle_beta                 100.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.797(5)
_cell_length_b                   27.342(8)
_cell_length_c                   22.871(8)
_cell_measurement_reflns_used    7144
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.78
_cell_volume                     10339(6)
_computing_cell_refinement       'CrysAlisRED (Agilent)'
_computing_data_collection       'CrysAlisCCD (Agilent)'
_computing_data_reduction        'CrysAlisRED (Agilent)'
_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      80(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0814
_diffrn_reflns_av_unetI/netI     0.1823
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.776
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b
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    1.678
_exptl_crystal_description       plate
_exptl_crystal_F_000             5324
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.933
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1443
_refine_ls_number_reflns         23714
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.0929
_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^)+(0.0404P)^2^+58.0461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12769
_reflns_number_total             23714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02855a2.cif
_cod_data_source_block           at2436a
_cod_depositor_comments
'Adding full bibliography for 7047364--7047366.cif.'
_cod_original_formula_sum        'C95 H102.50 Cl2.50 Dy N22 Ni6 O28.50'
_cod_database_code               7047365
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.476
_shelx_estimated_absorpt_t_max   0.861
_shelx_res_checksum              19790