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_7020624
_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 Gd N16 Ni2 O12, 3 (N O3), 20 (H2 O)'
_chemical_formula_sum            'C56 H124 Gd N19 Ni2 O41'
_chemical_formula_weight         1994.41
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                109.136(4)
_cell_angle_beta                 112.815(4)
_cell_angle_gamma                88.400(4)
_cell_formula_units_Z            2
_cell_length_a                   15.9709(9)
_cell_length_b                   16.0363(7)
_cell_length_c                   20.1336(11)
_cell_measurement_reflns_used    24560
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      1.35
_cell_volume                     4461.2(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, 1997)'
_computing_structure_solution    'Lu compound as start model'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.097
_diffrn_reflns_av_sigmaI/netI    0.1692
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            38926
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.8773
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   PLATON
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2082
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
disordered solvent water
;
_refine_diff_density_max         4.354
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         15625
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0819
_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^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                8108
_reflns_number_total             15625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31023f.txt
_cod_data_source_block           Gd
_cod_database_code               7020624