#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003705.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_2003705
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume    	C51
_journal_page_first    	1286
_journal_page_last    	1288
_publ_section_title    	
;
Tris[bis(ethylenediamine)copper(II)]
Poly-[hexakis(\m-cyano)hexakis(\m-selenocyanato)hexacopper(I)],
[Cu^II^~3~en~6~][Cu^I^~6~(CN)~6~(SeCN)~6~]
;
_chemical_formula_sum    	'C24 H48 Cu9 N24 Se6'
_chemical_formula_weight    	1718.5
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,1/2-y,1/2+z'
    '-x,-y,-z'
    '-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 21/c'
_cell_length_a    	9.083(6)
_cell_length_b    	31.918(2)
_cell_length_c    	8.594(3)
_cell_angle_alpha    	90
_cell_angle_beta    	93.1(2)
_cell_angle_gamma    	90
_cell_volume    	2488(1)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	2.29
_exptl_crystal_density_meas    	2.32(4)
_exptl_crystal_density_method    	'flotation (in bromoform-CCl~4~)'
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.54178
_cell_measurement_reflns_used    	15
_cell_measurement_theta_min    	4
_cell_measurement_theta_max    	13
_exptl_absorpt_coefficient_mu    	9.66
_cell_measurement_temperature    	293
_exptl_crystal_description    	'prismatic'
_exptl_crystal_size_max    	0.2
_exptl_crystal_size_mid    	0.15
_exptl_crystal_size_min    	0.1
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'brown--violet'
_chemical_compound_source    	'crystallization from the original solution'
_diffrn_measurement_device    	'XP2~1~'
_diffrn_measurement_method    	'\q/2\q'
_exptl_absorpt_correction_type    	'empirical, refined from \y scan (North, Phil
_exptl_absorpt_correction_T_min    	0.684
_exptl_absorpt_correction_T_max    	0.979
_diffrn_reflns_number    	2684
_reflns_number_total    	2562
_reflns_number_observed    	2195
_reflns_observed_criterion    	I>1.96\s(I)
_diffrn_reflns_av_R_equivalents    	0.028
_diffrn_reflns_theta_max    	55
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	8
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	31
_diffrn_reflns_limit_l_min    	-8
_diffrn_reflns_limit_l_max    	8
_diffrn_standards_number    	'2 (004, 204)'
_diffrn_standards_interval_count    	98
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	<5
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.030
_refine_ls_wR_factor_obs    	0.034
_refine_ls_goodness_of_fit_obs    	0.94
_refine_ls_number_reflns    	2195
_refine_ls_number_parameters    	286
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'1/(6 + |F~o~| + 0.005|F~o~|^2^)^1/2^'
_refine_ls_shift/esd_max    	0.1
_refine_diff_density_max    	0.59
_refine_diff_density_min    	-0.46
_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_B_iso_or_equiv
    Cu1 .5000 .0000 .5000 2.8(1)
    Cu2 .0532(1) .1677(1) .0503(1) 2.9(1)
    Cu3 .1345(1) .1314(1) .5984(1) 3.5(1)
    Cu4 .6383(1) .1952(1) .5275(1) 4.5(1)
    Cu5 .2142(1) .0334(1) 1.0392(1) 3.8(1)
    Se1 .0270(1) .0120(1) 1.2509(1) 2.8(1)
    Se2 .6635(1) .2465(1) .2859(1) 3.0(1)
    Se3 .4287(1) .0599(1) 1.2184(1) 2.4(1)
    N1 .1299(6) .0793(2) 1.4571(7) 3.0(2)
    N2 .9744(7) .2279(2) .2101(8) 3.5(2)
    N3 .6755(6) .0157(2) 1.0543(6) 2.6(2)
    N4 .8323(7) .1728(2) .5446(7) 3.4(2)
    N5 .1391(6) .1041(2) .8116(7) 3.0(2)
    N6 .3244(6) .1615(2) .5614(7) 3.2(2)
    N7 .6946(6) .0299(2) .5095(7) 2.6(2)
    N8 .4219(6) .0467(2) .6373(6) 2.7(2)
    N9 -.1304(6) .1666(2) -.0697(7) 3.3(2)
    N10 -.0547(7) .1269(2) .1903(6) 2.8(2)
    N11 .1654(7) .2057(2) -.1000(8) 3.9(2)
    N12 .2450(7) .1614(2) .1587(9) 4.7(2)
    C1 .0899(7) .0528(2) 1.3774(7) 1.8(2)
    C2 .8567(7) .2359(2) .2399(8) 2.1(2)
    C3 .5806(7) .0338(2) 1.1151(7) 1.8(2)
    C4 .9505(6) .1591(2) .5625(7) 1.5(2)
    C5 .1600(7) .0795(2) .9024(8) 2.4(2)
    C6 .4408(7) .1762(2) .5466(8) 2.6(2)
    C7 .6686(9) .0721(2) .5759(10) 4.2(2)
    C8 .5479(10) .0688(2) .7001(9) 4.1(2)
    C9 -.2241(8) .1304(3) -.0126(10) 3.9(2)
    C10 -.2131(9) .1274(3) .1559(10) 4.3(2)
    C11 .3035(12) .2174(4) -.0360(15) 7.4(4)
    C12 .3614(10) .1843(4) .046(2) 10.5(6)
    H1 .7304 .0325 .4068 ?
    H2 .7652 .0148 .5750 ?
    H3 .6352 .0908 .4941 ?
    H4 .7587 .0825 .6249 ?
    H5 .5189 .0965 .7296 ?
    H6 .5884 .0542 .7902 ?
    H7 .3589 .0652 .5760 ?
    H8 .3679 .0349 .7198 ?
    H9 -.1125 .1626 -.1778 ?
    H10 -.1815 .1926 -.0570 ?
    H11 -.1904 .1046 -.0561 ?
    H12 -.3252 .1350 -.0465 ?
    H13 -.2581 .1021 .1909 ?
    H14 -.2580 .1511 .2030 ?
    H15 -.0185 .0991 .1741 ?
    H16 -.0349 .1348 .2972 ?
    H17 .1081 .2305 -.1218 ?
    H18 .1780 .1907 -.1952 ?
    H19 .2936 .2409 .0322 ?
    H20 .3667 .2248 -.1176 ?
    H21 .4442 .1940 .1099 ?
    H22 .3940 .1639 -.0269 ?
    H23 .2464 .1749 .2587 ?
    H24 .2691 .1323 .1722 ?