#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003608.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_2003608
_journal_name_full    'Acta Crystallographica'
_journal_year         1995
_journal_volume    	C51
_journal_page_first    	1073
_journal_page_last    	1075
_publ_section_title    	
;
Ethylenediaminium Dichromate
;
_chemical_formula_sum    	'C2 H10 Cr2 N2 O7'
_chemical_formula_weight    	278.12
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,-y,1/2+z'
    '-x,-y,-z'
    '-x,y,1/2-z'
    '1/2+x,1/2+y,z'
    '1/2+x,1/2-y,1/2+z'
    '1/2-x,1/2-y,-z'
    '1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'C 2/c'
_cell_length_a    	13.526(7)
_cell_length_b    	7.801(7)
_cell_length_c    	8.706(11)
_cell_angle_alpha    	90
_cell_angle_beta    	109.14(5)
_cell_angle_gamma    	90
_cell_volume    	867.8(11)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	2.129
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	25
_exptl_absorpt_coefficient_mu    	2.515
_cell_measurement_temperature    	293
_exptl_crystal_description    	'hexagonal prismatic'
_exptl_crystal_size_max    	0.8
_exptl_crystal_size_mid    	0.4
_exptl_crystal_size_min    	0.4
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'red-orange'
_chemical_compound_source    	'see text'
_diffrn_measurement_device    	'Stoe Siemens AED-2'
_diffrn_measurement_method    	'\q/2\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.4526
_exptl_absorpt_correction_T_max    	0.5652
_diffrn_reflns_number    	1898
_reflns_number_total    	1898
_reflns_number_observed    	1676
_reflns_observed_criterion    	F~o~>4\s(F~o~)
_diffrn_reflns_av_R_equivalents    	?
_diffrn_reflns_theta_max    	34.98
_diffrn_reflns_limit_h_min    	-21
_diffrn_reflns_limit_h_max    	19
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	12
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	13
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	<3
_refine_ls_structure_factor_coef    	Fsqd
_refine_ls_R_factor_obs    	0.0223
_refine_ls_wR_factor_obs    	0.0733
_refine_ls_goodness_of_fit_obs    	0.837
_refine_ls_number_reflns    	1676
_refine_ls_number_parameters    	63
_refine_ls_hydrogen_treatment    	'H atoms: see text'
_refine_ls_weighting_scheme    	
;
w = 1/[\s^2^(F~o~^2^) + (0.0536P)^2^ + 1.12P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_shift/esd_max    	0.001
_refine_diff_density_max    	0.390
_refine_diff_density_min    	-0.450
_refine_ls_extinction_method    	'SHELXL93 (Sheldrick, 1993)'
_refine_ls_extinction_coef    	0.064(2)
_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
    Cr(1) .6215(1) .5992(1) .3424(1) .023(1)
    N(1) .6467(1) .0935(2) .2932(2) .031(1)
    C(1) .5460(1) .0954(2) .3288(2) .026(1)
    O(1) .5000 .4925(2) .2500 .030(1)
    O(2) .6398(1) .7336(2) .2116(2) .039(1)
    O(3) .6179(1) .7009(2) .5023(2) .043(1)
    O(4) .7132(1) .4539(2) .3900(1) .034(1)
    H(1) .7000(1) .0935(2) .3861(2) .043(4)
    H(2) .6505(1) .1860(2) .2356(2) .043(4)
    H(3) .6497(1) -.0002(2) .2366(2) .043(4)
    H(4) .5429(1) .1968(2) .3917(2) .033(3)
    H(5) .5421(1) -.0046(2) .3928(2) .033(3)