#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003471.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_2003471
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	846
_journal_page_last    	849
_publ_section_title
;
[3,9-Dimethyl-4,8-diaza-3,8-undecadiene-2,10-dione
dioximato(1-)](thiocyanato)copper(II) and
[3,6,6,9-Tetramethyl-4,8-diaza-3,8-undecadiene-2,10-dione
dioximato(1-)](isothiocyanato)copper(II)
;
_chemical_formula_sum    	'C14 H23 Cu N5 O2 S'
_chemical_formula_weight    	388.97
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_cell_length_a    	8.099(2)
_cell_length_b    	10.638(2)
_cell_length_c    	19.870(2)
_cell_angle_alpha    	90
_cell_angle_beta    	92.70(2)
_cell_angle_gamma    	90
_cell_volume    	1710.0(5)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.511
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	8.20
_cell_measurement_theta_max    	17.60
_exptl_absorpt_coefficient_mu    	1.41
_cell_measurement_temperature    	298(3)
_exptl_crystal_description    	'parallelepiped'
_exptl_crystal_size_max    	0.46
_exptl_crystal_size_mid    	0.31
_exptl_crystal_size_min    	0.25
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'deep violet'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\q/2\q'
_exptl_absorpt_correction_type
;psi scan (Northe, Phillips & Mathews, 1968)
;
_exptl_absorpt_correction_T_min    	0.9179
_exptl_absorpt_correction_T_max    	0.9992
_diffrn_reflns_number    	5414
_reflns_number_total    	4966
_reflns_number_observed    	4073
_reflns_observed_criterion    	I>2.5\s(I)
_diffrn_reflns_av_R_equivalents    	0.020
_diffrn_reflns_theta_max    	29.9
_diffrn_reflns_limit_h_min    	-11
_diffrn_reflns_limit_h_max    	11
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	14
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	27
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	1.0
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.031
_refine_ls_wR_factor_obs    	0.050
_refine_ls_goodness_of_fit_obs    	1.30
_refine_ls_number_reflns    	4073
_refine_ls_number_parameters    	209
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F) + 0.001F^2^]'
_refine_ls_shift/esd_max    	0.004
_refine_diff_density_max    	0.49(7)
_refine_diff_density_min    	-0.53(7)
_refine_ls_extinction_method    	'Zachariasen (1967)'
_refine_ls_extinction_coef    	1.04(9)
_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
    Cu .61591(2) .87961(2) .14671(1) 2.063(8)
    S .37177(7) .88292(6) .36662(3) 3.99(2)
    O1 .79849(18) 1.11794(10) .15233(8) 3.27(5)
    O2 .51636(19) 1.12766(11) .09705(8) 3.58(6)
    N1 .80650(17) .99311(12) .16207(7) 2.38(5)
    N2 .78924(16) .75531(12) .17075(7) 2.16(4)
    N3 .46134(16) .76534(13) .09635(7) 2.30(5)
    N4 .48344(18) 1.00472(13) .09561(7) 2.50(5)
    N5 .50269(19) .87737(15) .23965(8) 3.21(7)
    C1 .94288(19) .94203(15) .18458(8) 2.28(5)
    C2 1.0970(2) 1.01452(18) .20204(11) 3.24(7)
    C3 1.0710(2) .73045(18) .22204(11) 3.51(8)
    C4 .92853(19) .80229(15) .19140(8) 2.21(5)
    C5 .7470(2) .62224(14) .17450(9) 2.58(6)
    C6 .6464(2) .57531(14) .11163(8) 2.31(5)
    C7 .7388(3) .60392(18) .04837(10) 3.29(7)
    C8 .6270(2) .43246(16) .12025(11) 3.18(7)
    C9 .4683(2) .62859(15) .10563(10) 2.79(6)
    C10 .3423(2) .82254(16) .06410(8) 2.38(5)
    C11 .1937(2) .7602(2) .03060(11) 3.68(8)
    C12 .2329(3) 1.0456(2) .02528(10) 3.66(7)
    C13 .3546(2) .96192(16) .06189(8) 2.47(5)
    C14 .4493(2) .87798(14) .29267(9) 2.51(6)
    HO1 .692 1.129 .128 4.7
    H1 1.134 .996 .248 4.7
    H2 1.187 .980 .182 4.7
    H3 1.076 1.101 .192 4.7
    H4 1.174 .772 .219 4.7
    H5 1.076 .728 .270 4.7
    H6 1.083 .654 .206 4.7
    H7 .844 .571 .182 4.7
    H8 .693 .608 .217 4.7
    H9 .764 .690 .044 4.7
    H10 .683 .574 .009 4.7
    H11 .845 .559 .052 4.7
    H12 .578 .410 .162 4.7
    H13 .565 .395 .080 4.7
    H14 .732 .392 .123 4.7
    H15 .401 .587 .067 4.7
    H16 .420 .609 .152 4.7
    H17 .173 .683 .047 4.7
    H18 .191 .764 -.016 4.7
    H19 .099 .803 .041 4.7
    H20 .200 1.008 -.016 4.7
    H21 .287 1.118 .009 4.7
    H22 .143 1.046 .046 4.7
_cod_database_code 2003471