Nickel complexes with tris(2-aminoethyl)amine (tren): [Ni3(tren)4(H2O)2][Cr(ox)3]2·6H2O (ox = oxalate), {[Ni2(tren)3][ClO4]4·H2O}n, and [Ni2(tren)2(aepd)][ClO4]4·2H2O (aepd = N-(2-aminoethyl)pyrrolidine-3,4-diamine). Synthesis, structure and magnetism †
Masters, Vanessa M.; Bernhardt, Paul V.; Gahan, Lawrence R.; Moubaraki, Boujemaa; Murray, Keith S.; Berry, Kevin J.; Journal of the Chemical Society, Dalton Transactions  (1999) 2323–; doi:10.1039/a901659g

data_7027340
_publ_section_title
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 Nickel complexes with tris(2-aminoethyl)amine (tren):
 [Ni3(tren)4(H2O)2][Cr(ox)3]2&#x00B7;6H2O (ox&#x2005;=&#x2005;oxalate),
 {[Ni2(tren)3][ClO4]4&#x00B7;H2O}n, and
 [Ni2(tren)2(aepd)][ClO4]4&#x00B7;2H2O
 (aepd&#x2005;=&#x2005;N-(2-aminoethyl)pyrrolidine-3,4-diamine).
 Synthesis, structure and magnetism&#x200A;&#x2020;
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_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2323
_journal_paper_doi               10.1039/a901659g
_journal_year                    1999
_chemical_formula_sum            'C18 H56 Cl4 N12 Ni2 O17'
_chemical_formula_weight         971.97
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.784(3)
_cell_length_b                   23.414(2)
_cell_length_c                   10.310(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     2016.0(9)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        XTAL3.2
_computing_molecular_graphics    PLATON
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       'omega scans'
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.1439
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3893
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.74
_diffrn_standards_interval_count 125
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.197
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.197
_refine_ls_R_factor_all          0.1989
_refine_ls_R_factor_obs          0.0900
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1770P)^2^+4.4414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3188
_refine_ls_wR_factor_obs         0.2421
_reflns_number_observed          1705
_reflns_number_total             3647
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901659gsup1.cif
_cod_data_source_block           1162lg27
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1770P)^2^+4.4414P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1770P)^2^+4.4414P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7027340