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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/18/2001816.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001816
loop_
_publ_author_name
'Tahirov, T. H.'
'Lu, T.-H.'
'Luh, H.'
'Chung, C.-S.'
_publ_section_title
;
 Structure of [3,10-dimethyl-4,9-diaza-3,9-dodecadiene-2,11-dione
 dioximato(1--)](isothiocyanato)copper(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              801
_journal_page_last               803
_journal_paper_doi               10.1107/S0108270192011089
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H21 Cu N5 O2 S'
_chemical_formula_weight         374.95
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5322(7)
_cell_length_b                   12.652(2)
_cell_length_c                   17.985(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      9.75
_cell_volume                     1713.9(5)
_diffrn_measurement_device       'Nonius CAD-4 (graphite monochromator)'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5140
_diffrn_reflns_theta_max         29.9
_diffrn_standards_decay_%        +-2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.41
_exptl_absorpt_correction_T_max  0.6391
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type
'empirical, based on \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       Square-bipyramidal
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       '0.42(2) (length in mm)'
_refine_ls_goodness_of_fit_obs   1.20
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1928
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.151
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          1928
_reflns_number_total             2610
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            as1017.cif
_cod_data_source_block           as1017_structure_1_of_1
_cod_database_code               2001816
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .54953(7) .37260 .11812(3)
S .8669(3) .41871(16) -.11865(10)
O(1) .7430(7) .5309(4) .2031(3)
O(2) .8382(5) .3486(3) .2294(2)
N(1) .5925(6) .5080(4) .1671(2)
N(2) .3109(6) .4444(4) .1006(2)
N(3) .5157(5) .2181(4) .0870(2)
N(4) .7326(5) .2989(4) .1808(2)
N(5) .6925(6) .4036(5) .0172(3)
C(1) .4981(10) .6918(5) .1847(4)
C(2) .4736(8) .5811(4) .1575(3)
C(3) .3128(8) .5422(5) .1208(3)
C(4) .1583(10) .6158(6) .1099(4)
C(5) .1453(9) .4019(6) .0712(4)
C(6) .1403(8) .2854(6) .0715(5)
C(7) .2754(15) .2579(9) -.0005(6)
C(7') .220(2) .2009(18) .0324(12)
C(8) .4020(9) .1834(7) .0244(3)
C(9) .6233(6) .1533(4) .1191(3)
C(10) .6347(9) .0373(5) .1024(4)
C(11) .8598(8) .1320(5) .2242(3)
C(12) .7410(7) .1982(4) .1767(3)
C(13) .7645(7) .4094(5) -.0385(3)
H(O2) .790 .416 .225
H(1) .629 .698 .179
H(2) .458 .703 .242
H(3) .430 .750 .150
H(4) .059 .583 .143
H(5) .116 .619 .053
H(6) .188 .696 .129
H(7) .127 .427 .014
H(8) .033 .432 .104
H(9) .188 .259 .127
H(10) .003 .258 .066
H(11) .364 .101 .036
H(12) .482 .183 -.025
H(13) .742 .006 .112
H(14) .605 .024 .045
H(15) .537 -.004 .137
H(16) .817 .067 .233
H(17) .877 .172 .277
H(18) .988 .124 .198
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) Cu N(2) 79.91(18) yes
N(1) Cu N(3) 168.65(17) yes
N(1) Cu N(4) 92.29(18) yes
N(1) Cu N(5) 97.9(2) yes
N(2) Cu N(3) 105.86(17) yes
N(2) Cu N(4) 153.92(16) yes
N(2) Cu N(5) 103.29(18) yes
N(3) Cu N(4) 78.26(17) yes
N(3) Cu N(5) 90.3(2) yes
N(4) Cu N(5) 102.42(18) yes
Cu N(1) O(1) 123.3(4) yes
Cu N(1) C(2) 116.7(4) yes
O(1) N(1) C(2) 119.7(5) yes
Cu N(2) C(3) 112.0(4) yes
Cu N(2) C(5) 130.2(4) yes
C(3) N(2) C(5) 117.8(5) yes
Cu N(3) C(8) 124.2(4) yes
Cu N(3) C(9) 113.9(3) yes
C(8) N(3) C(9) 121.1(5) yes
Cu N(4) O(2) 123.8(3) yes
Cu N(4) C(12) 117.6(3) yes
O(2) N(4) C(12) 118.5(4) yes
Cu N(5) C(13) 172.8(5) yes
N(1) C(2) C(1) 122.5(5) yes
N(1) C(2) C(3) 113.1(5) yes
C(1) C(2) C(3) 124.4(5) yes
N(2) C(3) C(2) 117.3(5) yes
N(2) C(3) C(4) 123.3(6) yes
C(2) C(3) C(4) 119.4(6) yes
N(2) C(5) C(6) 112.9(5) yes
C(5) C(6) C(7) 100.8(6) yes
C(5) C(6) C(7') 138.0(12) yes
C(6) C(7) C(8) 107.6(7) yes
C(6) C(7') C(8) 126.1(13) yes
N(3) C(8) C(7) 115.7(7) yes
N(3) C(8) C(7') 116.2(8) yes
N(3) C(9) C(10) 124.6(5) yes
N(3) C(9) C(12) 116.6(5) yes
C(10) C(9) C(12) 118.9(5) yes
N(4) C(12) C(9) 113.3(5) yes
N(4) C(12) C(11) 123.7(5) yes
C(9) C(12) C(11) 123.1(5) yes
S C(13) N(5) 179.4(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N(1) 1.954(5) yes
Cu N(2) 2.039(4) yes
Cu N(4) 2.011(4) yes
Cu N(3) 2.049(5) yes
Cu N(5) 2.147(4) yes
S C(13) 1.639(6) yes
O(1) N(1) 1.338(6) yes
O(2) N(4) 1.339(5) yes
N(1) C(2) 1.298(7) yes
N(2) C(3) 1.289(8) yes
N(2) C(5) 1.457(8) yes
N(3) C(8) 1.481(7) yes
N(3) C(9) 1.290(7) yes
N(4) C(12) 1.279(7) yes
N(5) C(13) 1.141(7) yes
C(1) C(2) 1.496(9) yes
C(2) C(3) 1.464(9) yes
C(3) C(4) 1.503(9) yes
C(5) C(6) 1.474(11) yes
C(6) C(7) 1.684(13) yes
C(7) C(8) 1.413(13) yes
C(6) C(7') 1.42(2) yes
C(7') C(8) 1.394(18) yes
C(9) C(10) 1.501(8) yes
C(9) C(12) 1.476(7) yes
C(11) C(12) 1.494(8) yes
