#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003590.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003590
_journal_name_full    'Acta Crystallographica'
_journal_year         1995
_journal_volume    	C51
_journal_page_first    	1107
_journal_page_last    	1109
_publ_section_title    	
;
[N,N'-Bis(benzimidazol-2-ylethyl)-1,2-ethanediamine]
(nitrato-O,O')nickel(II) Nitrate\\dag
;
_chemical_formula_moiety    	'C20 H24 N8 Ni1 O6'
_chemical_formula_sum    	'C20 H24 N8 Ni1 O6'
_chemical_formula_weight    	531.18
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,y,1/2-z'
    'x,1/2-y,1/2+z'
    '1/2-x,1/2+y,z'
    '-x,-y,-z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P b c a'
_cell_length_a    	11.746(1)
_cell_length_b    	16.535(1)
_cell_length_c    	24.139(1)
_cell_angle_alpha    	90.0
_cell_angle_beta    	90.0
_cell_angle_gamma    	90.0
_cell_volume    	4688(1)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.505
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10.0
_cell_measurement_theta_max    	13.7
_exptl_absorpt_coefficient_mu    	0.882
_cell_measurement_temperature    	293
_exptl_crystal_description    	'prismatic'
_exptl_crystal_size_max    	0.35
_exptl_crystal_size_mid    	0.26
_exptl_crystal_size_min    	0.20
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'light blue'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Siemens P4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	4120
_reflns_number_total    	4005
_reflns_number_observed    	3080
_reflns_observed_criterion    	I>2\s(I)
_diffrn_reflns_av_R_equivalents    	0.030
_diffrn_reflns_theta_max    	25.0
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	13
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	19
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	28
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	100
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	2
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.034
_refine_ls_wR_factor_obs    	0.065
_refine_ls_goodness_of_fit_obs    	1.51
_refine_ls_number_reflns    	3080
_refine_ls_number_parameters    	341
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme    	
;
Weighting scheme based on measured e.s.d.'s
;
_refine_ls_shift/esd_max    	0.004
_refine_diff_density_max    	0.24
_refine_diff_density_min    	-0.29
_refine_ls_extinction_method    	
;
F~c~* = F~c~/(1 + \cF~c~^2^/sin2\q)^1/4^
;
_refine_ls_extinction_coef    	'0.00289(4) (isotropic)'
_atom_type_scat_source    	'SHELXTL-Plus (Sheldrick, 1990)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Ni .2502(1) .0583(1) .3355(1) .038(1)
    O(1) .2999(2) .1303(1) .2632(1) .051(1)
    O(2) .1799(2) .0334(1) .2528(1) .057(1)
    O(3) .2204(2) .1122(2) .1831(1) .077(1)
    O(4) -.3735(2) -.0999(2) .4760(1) .083(1)
    O(5) -.1983(2) -.1108(2) .4983(1) .087(1)
    O(6) -.2436(2) -.0905(2) .4136(1) .075(1)
    N(1) .1614(2) -.0213(1) .3839(1) .045(1)
    N(2) .0024(2) -.0743(1) .4175(1) .058(1)
    N(3) .1128(2) .1428(1) .3428(1) .045(1)
    N(4) .3297(2) .1350(1) .3905(1) .041(1)
    N(5) .5584(2) -.0667(1) .3498(1) .045(1)
    N(6) .3923(2) -.0129(1) .3275(1) .042(1)
    N(7) .2334(2) .0923(2) .2314(1) .051(1)
    N(8) -.2727(2) -.1005(2) .4632(1) .058(1)
    C(1) .1893(2) -.0729(2) .4278(1) .046(1)
    C(2) .2937(3) -.0943(2) .4506(1) .054(1)
    C(3) .2932(3) -.1476(2) .4944(1) .066(1)
    C(4) .1926(3) -.1798(2) .5153(1) .073(1)
    C(5) .0896(3) -.1602(2) .4927(1) .070(1)
    C(6) .0893(2) -.1061(2) .4490(1) .053(1)
    C(7) .0486(2) -.0243(2) .3798(1) .050(1)
    C(8) -.0201(2) .0255(2) .3411(1) .059(1)
    C(9) -.0053(2) .1148(2) .3535(2) .066(1)
    C(10) .1500(2) .2049(2) .3828(1) .058(1)
    C(11) .2766(2) .2147(2) .3805(1) .056(1)
    C(12) .4544(2) .1391(2) .3863(1) .049(1)
    C(13) .5097(2) .0587(1) .3997(1) .045(1)
    C(14) .4855(2) -.0058(1) .3583(1) .040(1)
    C(15) .5133(2) -.1174(1) .3103(1) .042(1)
    C(16) .5528(2) -.1877(2) .2858(1) .055(1)
    C(17) .4845(2) -.2234(2) .2472(1) .060(1)
    C(18) .3793(3) -.1903(2) .2331(1) .064(1)
    C(19) .3389(2) -.1210(2) .2574(1) .055(1)
    C(20) .4079(2) -.0838(1) .2966(1) .041(1)
    H(2A) .3615(3) -.0735(2) .4366(1) .045(7)
    H(3A) .3621(3) -.1623(2) .5106(1) .055(8)
    H(4A) .1955(3) -.2153(2) .5452(1) .085(11)
    H(5A) .0223(3) -.1823(2) .5062(1) .055(8)
    H(2B) -.0689(2) -.0846(1) .4212(1) .104(13)
    H(8A) -.0998(2) .0110(2) .3446(1) .064(8)
    H(8B) .0035(2) .0146(2) .3033(1) .062(8)
    H(9A) -.0576(2) .1457(2) .3308(2) .072(10)
    H(9B) -.0243(2) .1248(2) .3920(2) .081(1)
    H(3B) .1097(2) .1686(1) .3095(1) .055(8)
    H(10A) .1274(2) .1891(2) .4200(1) .066(9)
    H(10B) .1135(2) .2560(2) .3743(1) .077(9)
    H(11A) .2991(2) .2351(2) .3445(1) .078(10)
    H(11B) .3014(2) .2530(2) .4085(1) .057(8)
    H(4B) .3114(2) .1190(1) .4255(1) .053(8)
    H(12A) .4826(2) .1799(2) .4117(1) .050(7)
    H(12B) .4753(2) .1552(2) .3491(1) .059(8)
    H(13A) .5914(2) .0664(1) .4020(1) .059(8)
    H(13B) .4834(2) .0408(1) .4357(1) .044(7)
    H(5B) .6227(2) -.0731(1) .3663(1) .058(8)
    H(16A) .6230(2) -.2097(2) .2953(1) .066(9)
    H(17A) .5086(2) -.2707(2) .2299(1) .066(8)
    H(18A) .3352(3) -.2160(2) .2064(1) .061(8)
    H(19A) .2682(2) -.0998(2) .2481(1) .060(8)