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_7020622
_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 Er N16 Ni2 O12, 3(N O3), 20(H2 O)'
_chemical_formula_sum            'C56 H124 Er N19 Ni2 O41'
_chemical_formula_weight         2004.42
_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
;
2012-08-24 # Formatted by publCIF
;
_cell_angle_alpha                110.568(5)
_cell_angle_beta                 111.377(6)
_cell_angle_gamma                88.898(7)
_cell_formula_units_Z            2
_cell_length_a                   16.2644(15)
_cell_length_b                   16.3118(12)
_cell_length_c                   19.4070(14)
_cell_measurement_reflns_used    11535
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      1.21
_cell_volume                     4453.8(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA (Steo & 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    'SIR2008 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.1237
_diffrn_reflns_av_sigmaI/netI    0.2450
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30546
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  0.9397
_exptl_absorpt_correction_T_min  0.7459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2090
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.882
_refine_diff_density_min         -1.919
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.747
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1062
_refine_ls_number_reflns         15737
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      0.754
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1908
_reflns_number_gt                5500
_reflns_number_total             15737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31023f.txt
_cod_data_source_block           Er
_cod_original_cell_volume        4453.8(6)
_cod_database_code               7020622