(Acetato-<i>O</i>,<i>O</i>')[tris(2-aminoethyl)amine-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II) Perchlorate
Fun, H.-K.; Yip, B.-C.; Lu, Z.-L.; Duan, C.-Y.; Tian, Y.-P.; You, X.-Z.; Acta Crystallographica Section C 52 (1996) 509–512; doi:10.1107/S0108270195010389

data_2004631
_publ_section_title
;(Acetato-<i>O</i>,<i>O</i>')[tris(2-aminoethyl)amine-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II)
 Perchlorate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              509
_journal_page_last               512
_journal_paper_doi               10.1107/S0108270195010389
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C8 H21 N4 Ni1 O2,(Cl1 O4)'
_chemical_formula_sum            'C8 H21 Cl N4 Ni O6'
_chemical_formula_weight         363.44
_chemical_name_systematic
;
Tris(2-aminoethyl)amine nickel(II) acetate perchlorate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   13.078(2)
_cell_length_b                   14.721(2)
_cell_length_c                   15.4370(10)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     2972.0(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 four-circle'
_diffrn_measurement_method       \q-2\q
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4720
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   'empirical (SHELXTL/PC; Sheldrick, 1990b)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.448
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.02(2)'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       0.0072(6)
_refine_ls_extinction_method     'SHELXTL/PC (Sheldrick, 1990b)'
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_obs          0.0375
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0673P)^2^ + 1.5525P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1078
_refine_ls_wR_factor_obs         0.1064
_reflns_number_observed          4270
_reflns_number_total             4501
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1049.cif
_cod_data_source_block           LG18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (66
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C8 H21 Cl1 N4 Ni1 O6'
_cod_database_code               2004631