#------------------------------------------------------------------------------
#$Date: 2017-07-20 11:16:36 +0300 (Thu, 20 Jul 2017) $
#$Revision: 198844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/98/2009829.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_2009829
loop_
_publ_author_name
'Lin, J.-L.'
'Lu, T.-H.'
'Tahirov, T. H.'
'Liu, Y.-L.'
'Chi, T.-Y.'
'Chung, C.-S.'
_publ_section_title
;
 (4,7-Dimethyl-4,7-diazadecanediamide)diisothiocyanatocopper(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1003
_journal_page_last               1005
_journal_paper_doi               10.1107/S0108270193013137
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H22 Cu N6 O2 S2'
_chemical_formula_weight         410.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.48(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.980(5)
_cell_length_b                   15.160(4)
_cell_length_c                   14.300(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      16.2
_cell_measurement_theta_min      7.25
_cell_volume                     3674(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3337
_diffrn_reflns_theta_max         24.9
_diffrn_standards_decay_%        +-1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.42
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8351
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.60(7)
_refine_diff_density_min         -0.59(7)
_refine_ls_extinction_coef       '0.42(6) mm'
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2594
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.002|Fₒ|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          2594
_reflns_number_total             3224
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            as1076.cif
_cod_data_source_block           as1076a
_cod_depositor_comments
;
 Correcting space group symmetry operation list:
 1) Adding symmetry operations that are required by the '-C 2yc' space group:
    -x+1/2,-y+1/2,-z
    -x+1/2,y+1/2,-z+1/2
    x+1/2,-y+1/2,z+1/2

 Adding the space group number.

 Antanas Vaitkus,
 2017-07-20

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.002|F~o~|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.002|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12 H22 Cu1 N6 O2 S2'
_cod_database_code               2009829
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 x,-y,1/2+z
4 -x,+y,-1/2-z
5 1/2+x,1/2+y,z
6 -x+1/2,-y+1/2,-z
7 -x+1/2,y+1/2,-z+1/2
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .250112(7) .42195(2) .18820(2)
S(1) .05408(6) .62409(7) .06602(8)
S(1') .0494(2) .6235(3) .0926(3)
S(2) .43879(12) .62414(14) .09319(19)
S(2') .4693(3) .6074(3) .1605(5)
S(2'') .4191(4) .6277(4) .0709(4)
O(1) .27183(11) .36472(15) .02334(15)
O(2) .23308(11) .46996(17) .34209(16)
N(1) .36420(16) .42941(18) -.0593(2)
N(2) .33394(14) .32598(16) .22833(16)
N(3) .16663(13) .32497(15) .20953(16)
N(4) .14399(15) .55346(19) .4101(2)
N(5) .16956(14) .50539(17) .13551(19)
N(6) .33237(14) .51144(17) .1729(2)
C(1) .34168(16) .38159(19) .0113(2)
C(2) .40668(16) .34532(19) .0777(2)
C(3) .37540(18) .2830(2) .1499(2)
C(4) .39381(18) .3610(2) .2987(2)
C(5) .2876(2) .2555(2) .2737(2)
C(6) .21157(19) .2407(2) .2166(2)
C(7) .10714(17) .3176(2) .1284(2)
C(8) .12357(18) .3359(2) .2975(2)
C(9) .09762(17) .4294(2) .3166(2)
C(10) .16309(16) .4862(2) .35703(19)
C(11) .12152(17) .5549(2) .1084(2)
C(12) .3726(3) .5599(3) .1354(3)
C(12') .3881(5) .5509(6) .1673(8)
H(1) .418 .432 -.070
H(2) .322 .456 -.093
H(3) .442 .310 .041
H(4) .435 .393 .109
H(5) .421 .249 .178
H(6) .335 .245 .116
H(7) .367 .385 .352
H(8) .426 .403 .272
H(9) .425 .313 .323
H(10) .278 .280 .336
H(11) .324 .202 .282
H(12) .221 .222 .142
H(13) .178 .198 .247
H(14) .075 .371 .123
H(15) .137 .311 .075
H(16) .071 .266 .134
H(17) .076 .299 .295
H(18) .158 .321 .354
H(19) .077 .459 .256
H(20) .056 .432 .357
H(21) .093 .564 .423
H(22) .188 .587 .444
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
O(1) Cu O(2) 177.79(8) yes
O(1) Cu N(2) 83.29(9) yes
O(1) Cu N(3) 91.89(9) yes
O(1) Cu N(5) 90.10(10) yes
O(1) Cu N(6) 89.30(10) yes
O(2) Cu N(2) 94.52(9) yes
O(2) Cu N(3) 87.59(9) yes
O(2) Cu N(5) 92.10(10) yes
O(2) Cu N(6) 91.10(10) yes
N(2) Cu N(3) 85.78(9) yes
N(2) Cu N(5) 173.10(10) yes
N(2) Cu N(6) 92.00(10) yes
N(3) Cu N(5) 92.70(10) yes
N(3) Cu N(6) 177.30(10) yes
N(5) Cu N(6) 89.80(10) yes
Cu O(1) C(1) 104.6(2) yes
Cu O(2) C(10) 113.2(2) yes
Cu N(2) C(3) 115.9(2) yes
Cu N(2) C(4) 111.3(2) yes
Cu N(2) C(5) 104.4(2) yes
C(3) N(2) C(4) 109.1(2) yes
C(3) N(2) C(5) 107.2(2) yes
C(4) N(2) C(5) 108.5(2) yes
Cu N(3) C(6) 105.4(2) yes
Cu N(3) C(7) 111.9(2) yes
Cu N(3) C(8) 114.6(2) yes
C(6) N(3) C(7) 108.0(2) yes
C(6) N(3) C(8) 108.1(2) yes
C(7) N(3) C(8) 108.5(2) yes
Cu N(5) C(11) 177.2(3) yes
Cu N(6) C(12) 158.7(3) yes
Cu N(6) C(12') 168.1(5) yes
O(1) C(1) N(1) 123.1(3) yes
O(1) C(1) C(2) 120.5(3) yes
N(1) C(1) C(2) 116.4(3) yes
C(1) C(2) C(3) 112.1(2) yes
N(2) C(3) C(2) 115.9(2) yes
N(2) C(5) C(6) 109.1(2) yes
N(3) C(6) C(5) 109.2(3) yes
N(3) C(8) C(9) 114.5(3) yes
C(8) C(9) C(10) 113.0(3) yes
O(2) C(10) N(4) 121.4(3) yes
O(2) C(10) C(9) 121.0(3) yes
N(4) C(10) C(9) 117.6(3) yes
S(1) C(11) N(5) 177.9(3) yes
S(1') C(11) N(5) 168.2(3) yes
S(2) C(12) N(6) 172.2(5) yes
S(2'') C(12) N(6) 171.8(5) yes
S(2') C(12') N(6) 179.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O(1) 2.560(3) yes
Cu O(2) 2.352(3) yes
Cu N(2) 2.091(2) yes
Cu N(3) 2.078(2) yes
Cu N(5) 1.978(3) yes
Cu N(6) 1.969(3) yes
S(1) C(11) 1.641(3) yes
S(1') C(11) 1.612(5) yes
S(2) C(12) 1.631(5) yes
S(2') C(12') 1.630(10) yes
S(2'') C(12) 1.620(6) yes
O(1) C(1) 1.236(3) yes
O(2) C(10) 1.245(3) yes
N(1) C(1) 1.318(4) yes
N(2) C(3) 1.508(4) yes
N(2) C(4) 1.485(4) yes
N(2) C(5) 1.498(4) yes
N(3) C(6) 1.488(4) yes
N(3) C(7) 1.496(4) yes
N(3) C(8) 1.502(4) yes
N(4) C(10) 1.323(4) yes
N(5) C(11) 1.158(4) yes
N(6) C(12) 1.156(5) yes
N(6) C(12') 1.130(10) yes
C(1) C(2) 1.517(4) yes
C(2) C(3) 1.520(4) yes
C(5) C(6) 1.502(5) yes
C(8) C(9) 1.515(5) yes
C(9) C(10) 1.494(4) yes
