#------------------------------------------------------------------------------
#$Date: 2011-03-09 15:22:16 +0200 (Wed, 09 Mar 2011) $
#$Revision: 1600 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2003896-undefined-goodness-fit.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_2003896
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	1759
_journal_page_last    	1761
_publ_section_title
;
Bis[tris(2-hydroxyethyl)amine]nickel(II) Chloride
;
_chemical_formula_moiety    	'C12 H30 Cl2 N2 Ni1 O6'
_chemical_formula_sum            'C12 H30 Cl2 N2 Ni O6'
_[local]_cod_chemical_formula_sum_orig 'C12 H30 Cl2 N2 Ni1 O6'
_chemical_formula_weight    	427.995
_symmetry_cell_setting    	triclinic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	7.374(4)
_cell_length_b    	7.469(4)
_cell_length_c    	9.598(4)
_cell_angle_alpha    	117.57(3)
_cell_angle_beta    	72.19(4)
_cell_angle_gamma    	96.81(4)
_cell_volume    	445.9(4)
_cell_formula_units_Z    	1
_exptl_crystal_density_diffrn    	1.236
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	14
_cell_measurement_theta_min    	10.5
_cell_measurement_theta_max    	14.6
_exptl_absorpt_coefficient_mu    	1.25
_cell_measurement_temperature    	293
_exptl_crystal_description    	'block'
_exptl_crystal_size_max    	0.6
_exptl_crystal_size_mid    	0.5
_exptl_crystal_size_min    	0.4
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'blue'
_chemical_compound_source    	'synthesis'
_diffrn_measurement_device    	'Nicolet P3'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	2628
_reflns_number_total    	2585
_reflns_number_observed    	2434
_reflns_observed_criterion    	I>2\s(I)
_diffrn_reflns_av_R_equivalents    	0.045
_diffrn_reflns_theta_max    	30
_diffrn_reflns_limit_h_min    	-9
_diffrn_reflns_limit_h_max    	10
_diffrn_reflns_limit_k_min    	-10
_diffrn_reflns_limit_k_max    	9
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	13
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	50
_diffrn_standards_decay_%    	2.5
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.038
_refine_ls_wR_factor_obs    	0.044
_refine_ls_goodness_of_fit_obs    	?
_refine_ls_number_reflns    	2434
_refine_ls_number_parameters    	117
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F) + 0.003352F^2^]'
_refine_ls_shift/esd_max    	0.032
_refine_diff_density_max    	1.4
_refine_diff_density_min    	1.3
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni .5 .5 .5 .175(1)
Cl .86552(6) .39203(7) .75640(6) .0323(1)
O1 .5051(2) .4076(2) .6713(2) .0254(3)
O2 .7674(2) .6204(2) .4991(2) .0290(3)
O3 .2030(3) 1.1479(2) .9817(2) .0446(5)
N .4173(2) .7825(2) .7075(2) .0205(3)
C1 .4154(3) .7593(3) .8547(2) .0263(4)
C2 .3784(2) .5427(3) .8249(2) .0269(4)
C3 .5690(3) .9187(2) .6746(2) .0286(4)
C4 .7649(3) .8256(3) .6212(2) .0334(5)
C5 .2262(2) .8510(3) .7236(2) .0269(4)
C6 .1811(3) 1.0763(3) .8222(3) .0344(5)
H01 .6002(48) .3993(52) .6737(41) ?
H02 .8640(46) .5973(49) .4248(43) ?
H03 .1882(45) 1.2551(56) 1.0232(44) ?
H1A .5353 .7964 .8763 ?
H1B .3179 .8449 .9465 ?
H2A .2503 .5127 .8221 ?
H2B .3986 .5256 .9112 ?
H3A .5545 .9440 .5903 ?
H3B .5571 1.0424 .7718 ?
H4A .7925 .8289 .7127 ?
H4B .8576 .8992 .5765 ?
H5A .2181 .8108 .6163 ?
H5B .1323 .7844 .7746 ?
H6A .0535 1.1015 .8318 ?
H6B .2655 1.1453 .7675 ?
_cod_database_code 2003896
