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_7027341
_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 O18'
_chemical_formula_weight         987.97
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                118.552(7)
_cell_angle_beta                 104.250(10)
_cell_angle_gamma                97.470(10)
_cell_formula_units_Z            2
_cell_length_a                   9.968(2)
_cell_length_b                   15.4800(10)
_cell_length_c                   15.684(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1971.3(6)
_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-2theta 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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7353
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.52
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       purple
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.463
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+2.5281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1503
_refine_ls_wR_factor_obs         0.1283
_reflns_number_observed          4761
_reflns_number_total             6916
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901659gsup1.cif
_cod_data_source_block           1132lg25
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+2.5281P] 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^)+(0.0853P)^2^+2.5281P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1971.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027341