(1,3-Diaminopropane-κ^2^<i>N</i>,<i>N</i>')[tris(2-aminoethyl)amine-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II) bis(perchlorate)
Yung-Chan Lin; Tian-Huey Lu; Chang-Yao Li; Fen-Ling Liao; Chung-Sun Chung; Acta Crystallographica Section E 61 (2005) m1757–m1759; doi:10.1107/S1600536805025225

data_2206770
_publ_section_title
;(1,3-Diaminopropane-\k^2^<i>N</i>,<i>N</i>')[tris(2-aminoethyl)amine-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II)
 bis(perchlorate)
;
_journal_coeditor_code           OB6559
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1757
_journal_page_last               m1759
_journal_paper_doi               10.1107/S1600536805025225
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C3 H10 N2) (C6 H18 N4)] (Cl O4)2'
_chemical_formula_moiety         'C9 H28 N6 Ni 2+, 2Cl O4 -'
_chemical_formula_sum            'C9 H28 Cl2 N6 Ni O8'
_chemical_formula_weight         477.98
_chemical_name_systematic
;
(1,3-Diaminopropane-\k^2^N,N')[tris(2-aminoethyl)amine-
\k^4^N,N',N'',N''']nickel(II) bis(perchlorate)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.876(2)
_cell_length_b                   8.2937(9)
_cell_length_c                   13.6237(16)
_cell_measurement_reflns_used    3745
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.41
_cell_volume                     1906.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11557
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.213
_refine_ls_abs_structure_details 'Flack (1983), 1285 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.65P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                3575
_reflns_number_total             3745
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6559.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1906.9(4)
_cod_database_code               2206770
_cod_database_fobs_code          2206770