#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/42/2004233.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_2004233
loop_
_publ_author_name
'Seth, S.'
'Das, A. K.'
'Mak, T. C. W.'
_publ_section_title
;Distant Copper--Copper Interactions in a Metal-Organic Compound in the Solid
 State:
 Hexakis[(μ₃-4,6-dimethylpyrimidine-2-thiolato-N:S:S)copper(I)]
 Dihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2529
_journal_page_last               2532
_journal_paper_doi               10.1107/S0108270195005737
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C36 H42 Cu6 N12 S6 , 2H2O'
_chemical_formula_sum            'C36 H46 Cu6 N12 O2 S6'
_chemical_formula_weight         1252.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 106.67(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.914(2)
_cell_length_b                   17.960(2)
_cell_length_c                   11.997(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2459.2(7)
_diffrn_measurement_device       'Siemens P4/PC'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3907
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.85
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   'empirical, \y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      1.71
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.51
_refine_ls_extinction_coef       -0.00030(10)
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2501
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.3357/[σ²(Fₒ)+0.000139Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          2501
_reflns_number_total             3809
_reflns_observed_criterion       |F~o~|>4\s(|F~o~|)
_cod_data_source_file            de1000.cif
_cod_data_source_block           de1000a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1.3357/[\s^2^(F~o~)+0.000139F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.3357/[\s^2^(F~o~)+0.000139F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004233
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu(1) 0.09194(6) -0.10394(4) 0.04438(6) 0.0528(3)
Cu(2) 0.04963(6) 0.01888(4) 0.17871(6) 0.0551(3)
Cu(3) -0.16450(7) -0.02878(4) 0.02465(6) 0.0528(3)
S(1) 0.23548(13) 0.03341(8) 0.16939(12) 0.0467(5)
S(2) -0.06930(13) -0.13359(8) 0.09851(12) 0.0486(6)
S(3) -0.06903(13) 0.11826(8) 0.14620(13) 0.0482(6)
N(1) 0.2452(4) -0.1151(3) 0.1726(4) 0.050(2)
C(1) 0.3000(5) -0.0526(3) 0.2199(5) 0.045(2)
N(2) 0.3987(4) -0.0495(3) 0.3082(4) 0.053(2)
C(2) 0.4485(6) -0.1151(5) 0.3483(6) 0.068(3)
C(3) 0.3968(6) -0.1805(4) 0.3043(7) 0.081(3)
C(4) 0.2934(6) -0.1797(4) 0.2158(6) 0.070(3)
C(5) 0.5638(5) -0.1112(5) 0.4414(6) 0.099(4)
C(6) 0.2313(7) -0.2496(4) 0.1634(7) 0.105(4)
N(3) 0.0388(4) -0.0621(3) 0.2949(4) 0.054(2)
C(7) -0.0197(5) -0.1238(4) 0.2522(5) 0.054(3)
N(4) -0.0403(6) -0.1801(3) 0.3129(5) 0.080(3)
C(8) 0.0058(9) -0.1767(5) 0.4293(7) 0.102(4)
C(9) 0.0698(8) -0.1170(6) 0.4792(6) 0.104(4)
C(10) 0.0861(6) -0.0596(5) 0.4114(6) 0.072(3)
C(11) -0.0191(10) -0.2406(6) 0.4991(7) 0.189(7)
C(12) 0.1548(7) 0.0091(5) 0.4576(6) 0.110(4)
N(5) -0.2488(4) 0.0256(3) 0.1244(4) 0.049(2)
C(13) -0.2001(5) 0.0892(3) 0.1734(5) 0.044(2)
N(6) -0.2414(5) 0.1327(3) 0.2427(4) 0.059(2)
C(14) -0.3399(7) 0.1093(4) 0.2657(6) 0.069(3)
C(15) -0.3942(6) 0.0447(5) 0.2203(6) 0.073(3)
C(16) -0.3476(6) 0.0028(4) 0.1488(6) 0.064(3)
C(17) -0.3847(7) 0.1573(4) 0.3474(7) 0.113(5)
C(18) -0.3998(6) -0.0680(4) 0.0961(6) 0.086(4)
O(1) -0.2072(7) 0.2921(4) 0.2158(8) 0.202(6)
H(3) 0.4323 -0.2270 0.3349 0.0786
H(51) 0.5917 -0.1607 0.4638 0.0924
H(52) 0.5536 -0.0852 0.5078 0.0924
H(53) 0.6198 -0.0851 0.4121 0.0924
H(61) 0.2744 -0.2921 0.2017 0.1011
H(62) 0.2257 -0.2513 0.0820 0.1011
H(63) 0.1540 -0.2502 0.1731 0.1011
H(9) 0.1037 -0.1152 0.5620 0.1008
H(111) 0.0181 -0.2318 0.5803 0.1865
H(112) 0.0108 -0.2858 0.4757 0.1865
H(113) -0.1022 -0.2451 0.4861 0.1865
H(121) 0.1847 0.0057 0.5407 0.1086
H(122) 0.1049 0.0519 0.4373 0.1086
H(123) 0.2188 0.0137 0.4245 0.1086
H(15) -0.4647 0.0287 0.2380 0.0768
H(171) -0.4547 0.1357 0.3577 0.1231
H(172) -0.4016 0.2063 0.3150 0.1231
H(173) -0.3261 0.1604 0.4213 0.1231
H(181) -0.4689 -0.0784 0.1194 0.0874
H(182) -0.3443 -0.1076 0.1216 0.0874
H(183) -0.4204 -0.0641 0.0128 0.0874
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu(2) Cu(1) Cu(3) . 3 67.77(3) yes
Cu(2) Cu(1) N(1) . . 85.10(10) yes
Cu(3) Cu(1) S(2) 3 . 131.20(10) yes
Cu(3) Cu(1) N(1) 3 . 91.20(10) yes
S(2) Cu(1) N(1) . . 114.4(2) yes
Cu(2) Cu(1) S(2) . . 73.64(4) yes
Cu(2) Cu(1) S(3) . 3 132.40(10) yes
Cu(3) Cu(1) S(3) 3 3 75.40(10) yes
S(2) Cu(1) S(3) . 3 113.70(10) yes
S(3) Cu(1) N(1) 3 . 125.60(10) yes
Cu(1) Cu(2) Cu(3) . . 70.68(3) yes
Cu(1) Cu(2) S(3) . . 136.10(10) yes
Cu(3) Cu(2) S(1) . . 135.80(10) yes
Cu(3) Cu(2) N(3) . . 90.50(10) yes
S(1) Cu(2) N(3) . . 111.7(2) yes
Cu(1) Cu(2) S(1) . . 74.23(4) yes
Cu(1) Cu(2) N(3) . . 83.8(2) yes
Cu(3) Cu(2) S(3) . . 73.80(10) yes
S(1) Cu(2) S(3) . . 118.50(10) yes
S(3) Cu(2) N(3) . . 121.7(2) yes
Cu(1) Cu(3) Cu(2) 3 . 68.28(3) yes
Cu(1) Cu(3) N(5) 3 . 90.70(10) yes
Cu(2) Cu(3) S(2) . . 74.70(10) yes
Cu(2) Cu(3) N(5) . . 88.60(10) yes
S(2) Cu(3) N(5) . . 116.9(2) yes
Cu(1) Cu(3) S(2) 3 . 132.90(10) yes
Cu(1) Cu(3) S(1) 3 3 77.10(10) yes
Cu(2) Cu(3) S(1) . 3 133.90(10) yes
S(2) Cu(3) S(1) . 3 112.10(10) yes
S(1) Cu(3) N(5) 3 . 122.00(10) yes
Cu(2) S(1) Cu(3) . 3 87.90(10) yes
Cu(3) S(1) C(1) 3 . 108.9(2) yes
Cu(1) N(1) C(4) . . 125.0(4) yes
S(1) C(1) N(2) . . 115.8(4) yes
C(1) N(1) C(4) . . 117.6(5) yes
N(1) C(4) C(6) . . 117.4(6) yes
C(2) C(3) C(4) . . 119.7(7) yes
N(2) C(2) C(5) . . 116.1(6) yes
C(1) N(2) C(2) . . 116.3(5) yes
Cu(2) S(1) C(1) . . 102.7(2) yes
Cu(1) N(1) C(1) . . 117.4(4) yes
S(1) C(1) N(1) . . 118.7(5) yes
N(1) C(1) N(2) . . 125.4(5) yes
N(1) C(4) C(3) . . 120.0(7) yes
C(3) C(4) C(6) . . 122.6(7) yes
N(2) C(2) C(3) . . 120.9(7) yes
C(3) C(2) C(5) . . 123.0(7) yes
Cu(1) S(2) Cu(3) . . 93.70(10) yes
Cu(3) S(2) C(7) . . 107.9(2) yes
Cu(2) N(3) C(10) . . 126.4(4) yes
S(2) C(7) N(4) . . 116.2(5) yes
C(7) N(3) C(10) . . 116.3(5) yes
N(3) C(10) C(9) . . 120.4(6) yes
C(8) C(9) C(10) . . 119.7(9) yes
Cu(1) S(2) C(7) . . 102.6(2) yes
Cu(2) N(3) C(7) . . 117.3(4) yes
S(2) C(7) N(3) . . 117.6(4) yes
N(3) C(7) N(4) . . 126.2(6) yes
N(3) C(10) C(12) . . 115.6(6) yes
C(9) C(10) C(12) . . 124.1(8) yes
N(4) C(8) C(11) . . 117.2(7) yes
C(9) C(8) C(11) . . 122.4(9) yes
C(7) N(4) C(8) . . 117.1(6) yes
N(4) C(8) C(9) . . 120.4(7) yes
Cu(2) S(3) Cu(1) . 3 88.40(10) yes
Cu(1) S(3) C(13) 3 . 107.5(2) yes
Cu(3) N(5) C(16) . . 126.3(4) yes
S(3) C(13) N(6) . . 116.6(5) yes
C(13) N(5) C(16) . . 117.2(5) yes
N(5) C(16) C(15) . . 120.1(6) yes
C(14) C(15) C(16) . . 119.0(7) yes
N(6) C(14) C(15) . . 121.7(7) yes
C(13) N(6) C(14) . . 116.4(6) yes
Cu(2) S(3) C(13) . . 106.3(2) yes
Cu(3) N(5) C(13) . . 116.5(4) yes
S(3) C(13) N(5) . . 117.8(5) yes
N(5) C(13) N(6) . . 125.6(5) yes
N(5) C(16) C(18) . . 117.0(6) yes
C(15) C(16) C(18) . . 122.9(7) yes
C(15) C(14) C(17) . . 121.9(7) yes
N(6) C(14) C(17) . . 116.4(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) Cu(2) 2.8610(10) yes
Cu(1) Cu(2') 3.1230(10) yes
Cu(1) Cu(3') 2.7430(10) yes
Cu(1) S(2) 2.261(2) yes
Cu(1) S(3') 2.238(2) yes
Cu(1) N(1) 2.032(4) yes
Cu(2) Cu(3) 2.8200(10) yes
Cu(2) Cu(3') 3.1260(10) yes
Cu(2) S(1) 2.264(2) yes
Cu(2) S(3) 2.241(2) yes
Cu(2) N(3) 2.044(5) yes
Cu(3) S(1') 2.239(2) yes
Cu(3) S(2) 2.245(2) yes
Cu(3) N(5) 2.021(5) yes
S(1) C(1) 1.753(6) yes
N(1) C(4) 1.332(8) yes
C(4) C(6) 1.501(10) yes
C(2) C(5) 1.503(8) yes
C(1) N(2) 1.340(6) yes
C(1) N(1) 1.340(7) yes
C(3) C(4) 1.377(9) yes
C(2) C(3) 1.360(11) yes
C(2) N(2) 1.345(9) yes
S(2) C(7) 1.776(6) yes
N(3) C(10) 1.350(8) yes
C(9) C(10) 1.361(13) yes
C(8) C(11) 1.500(14) yes
N(4) C(7) 1.309(9) yes
N(3) C(7) 1.332(8) yes
C(10) C(12) 1.497(11) yes
C(8) C(9) 1.352(13) yes
N(4) C(8) 1.347(9) yes
S(3) C(13) 1.763(7) yes
N(5) C(16) 1.355(9) yes
C(16) C(18) 1.476(10) yes
C(14) C(17) 1.513(12) yes
N(6) C(13) 1.334(8) yes
N(5) C(13) 1.339(7) yes
C(15) C(16) 1.373(11) yes
C(14) C(15) 1.364(11) yes
N(6) C(14) 1.347(10) 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
C(3) C(4) N(1) Cu(1) 178.9(5) yes
C(15) C(16) N(5) Cu(3) -178.6(5) yes
C(9) C(10) N(3) Cu(2) -178.5(6) yes
