#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009892.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_2009892
loop_
_publ_author_name
'Kuroda-Sowa, T.'
'Munakata, M.'
'Miyazaki, M.'
'Maekawa, M.'
_publ_section_title
;
 Tetrakis[{\m~3~-ethoxy(<i>N</i>-methylimino)methanethiolato}copper(I)]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1026
_journal_page_last               1028
_journal_paper_doi               10.1107/S0108270193013083
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H16 Cu2 N2 O2 S2'
_chemical_formula_sum            'C8 H16 Cu2 N2 O2 S2'
_chemical_formula_weight         363.44
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 106.618(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   17.6990(10)
_cell_length_b                   10.201(2)
_cell_length_c                   15.4469(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      21.63
_cell_volume                     2672.4(6)
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3342
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.48
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.75
_refine_ls_hydrogen_treatment    'refxyz & Uiso'
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2255
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.17
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.020
_reflns_number_observed          2255
_reflns_number_total             3235
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            oh1057.cif
_cod_data_source_block           oh1057_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(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 =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2672.4(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009892
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu(1) -.06192(2) .30654(4) .16846(3)
Cu(2) -.05798(2) .14261(4) .29834(3)
S(1) .12919(4) .33080(8) .22565(5)
S(2) -.05930(5) .11870(8) .09050(5)
O(1) .10880(10) .5576(2) .13340(10)
O(2) -.12840(10) -.1172(2) .08770(10)
N(1) -.00360(10) .4579(2) .1391(2)
N(2) -.09850(10) -.0124(2) .2216(2)
C(1) -.0448(3) .5732(4) .0911(3)
C(2) .0720(2) .4571(3) .1605(2)
C(3) .1926(2) .5561(4) .1448(3)
C(4) .2091(3) .6628(4) .0880(3)
C(5) -.1254(3) -.1309(4) .2577(3)
C(6) -.0987(2) -.0118(3) .1384(2)
C(7) -.1334(3) -.1248(4) -.0075(2)
C(8) -.2107(3) -.0794(6) -.0631(3)
H(1) -.033(2) .645(4) .123(3)
H(2) -.037(2) .582(4) .042(3)
H(3) -.097(2) .567(4) .087(3)
H(4) .216(2) .566(3) .205(2)
H(5) .206(2) .472(3) .129(2)
H(6) .261(2) .665(3) .092(2)
H(7) .183(2) .645(4) .028(2)
H(8) .191(2) .746(4) .099(2)
H(9) -.176(2) -.140(4) .243(2)
H(10) -.103(2) -.207(4) .245(2)
H(11) -.105(2) -.132(4) .318(3)
H(12) -.093(2) -.079(3) -.014(2)
H(13) -.136(2) -.225(4) -.018(2)
H(14) -.212(3) .013(5) -.045(3)
H(15) -.216(2) -.097(4) -.121(2)
H(16) -.247(3) -.149(4) -.050(3)
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(1) S(2) 116.44(7) yes
N(1) Cu(1) S(1)* 119.33(7) yes
S(2) Cu(1) S(1)* 124.22(3) yes
N(2) Cu(2) S(1)* 119.19(7) yes
N(2) Cu(2) S(2)* 117.23(7) yes
S(1)* Cu(2) S(2)* 123.57(3) yes
C(2) N(1) C(1) 117.8(3) yes
C(1) N(1) Cu(1) 121.6(2) yes
C(2) N(1) Cu(1) 120.6(2) yes
N(1) C(2) O(1) 118.5(3) yes
N(1) C(2) S(1) 122.5(2) yes
O(1) C(2) S(1) 119.0(2) yes
C(2) O(1) C(3) 121.8(2) yes
Cu(2) Cu(1) Cu(2)* 66.34(2) yes
Cu(2) Cu(1) Cu(1)* 57.930(10) yes
Cu(2) Cu(1)* Cu(1) 56.660(10) yes
Cu(1) Cu(2) Cu(1)* 65.41(2) yes
Cu(1) Cu(2) Cu(2)* 57.450(10) yes
Cu(1) Cu(2)* Cu(2) 56.210(10) yes
Cu(1)* S(1) Cu(2)* 69.39(3) yes
Cu(1) S(2) Cu(2)* 70.44(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) Cu(1)* 2.8270(7) yes
Cu(1) Cu(2) 2.5974(5) yes
Cu(1) Cu(2)* 2.6344(5) yes
Cu(1) S(1)* 2.2953(8) yes
Cu(1) S(2) 2.2706(9) yes
Cu(1) N(1) 1.982(2) yes
Cu(2) Cu(2)* 2.8628(7) yes
Cu(2) S(1)* 2.2680(9) yes
Cu(2) S(2)* 2.2974(9) yes
Cu(2) N(2) 1.983(2) yes
S(1) C(2) 1.766(3) yes
S(2) C(6) 1.761(3) yes
N(1) C(1) 1.468(4) yes
N(1) C(2) 1.282(3) yes
N(2) C(5) 1.467(4) yes
N(2) C(6) 1.283(3) yes
O(1) C(2) 1.344(3) yes
O(1) C(3) 1.444(4) yes
O(2) C(6) 1.345(3) yes
O(2) C(7) 1.450(4) yes
C(3) C(4) 1.479(5) yes
C(7) C(8) 1.467(6) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
Cu(2) Cu(1) Cu(1)* Cu(2)* 81.11(2) yes
Cu(1) Cu(1)* Cu(2) Cu(2)* 66.06(2) yes
Cu(1) Cu(2) Cu(2)* Cu(1)* 80.40(2) yes
Cu(2) Cu(1) Cu(2)* Cu(1)* 64.31(2) yes
Cu(1) N(1) C(2) O(1) 175.2(2) yes
S(1) C(2) N(1) C(1) 175.0(3) yes
Cu(1) N(1) C(2) S(1) -6.0(3) yes
Cu(2) N(2) C(6) O(2) -178.4(2) yes
S(2) C(6) N(2) C(5) -173.9(3) yes
Cu(2) N(2) C(6) S(2) 3.4(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057235
