Trinuclear nickel-lanthanide compounds.
Bhunia, Asamanjoy; Yadav, Munendra; Lan, Yanhua; Powell, Annie K.; Menges, Fabian; Riehn, Christoph; Niedner-Schatteburg, Gereon; Jana, Partha P.; Riedel, Radostan; Harms, Klaus; Dehnen, Stefanie; Roesky, Peter W.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2445–2450; doi:10.1039/c2dt31023f

data_7020621
_publ_section_title
;
 Trinuclear nickel-lanthanide compounds.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2445
_journal_page_last               2450
_journal_paper_doi               10.1039/c2dt31023f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C56 H84 Dy N16 Ni2 O21, 3(N O3), 15(H2 O)'
_chemical_formula_sum            'C56 H114 Dy N19 Ni2 O36'
_chemical_formula_weight         1909.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-08-23 # Formatted by publCIF
;
_cell_angle_alpha                102.704(4)
_cell_angle_beta                 106.785(5)
_cell_angle_gamma                103.584(4)
_cell_formula_units_Z            2
_cell_length_a                   14.8795(9)
_cell_length_b                   16.0919(8)
_cell_length_c                   18.6121(10)
_cell_measurement_reflns_used    16527
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      4.58
_cell_volume                     3944.0(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA (STOE & Cie, 2006)'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material  'ENCIFER, PUBLCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_sigmaI/netI    0.1831
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25555
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.68
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.7325
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-SHAPE / X-RED'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1986
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         13546
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                7334
_reflns_number_total             13546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31023f.txt
_cod_data_source_block           Dy
_cod_database_code               7020621