#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/93/2009394.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_2009394
loop_
_publ_author_name
'Yao, T.-M.'
'You, X.-Z.'
'Li, C.'
'Li, L.-F.'
'Yang, Q.-C.'
_publ_section_title
;
 Copper complex of 6,7-dihydro-5H-1,4-dithiepine-2,3-dithiolate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              67
_journal_page_last               69
_journal_paper_doi               10.1107/S0108270193006419
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C16 H36 N, C10 H12 Cu S8'
_chemical_formula_sum            'C26 H48 Cu N S8'
_chemical_formula_weight         694.70
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 91.39(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.596(4)
_cell_length_b                   10.915(2)
_cell_length_c                   17.774(4)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    296
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.5
_cell_volume                     3412.7(13)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       'ω scan mode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6577
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       hexagonal_sheet
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       0.00016
_refine_ls_extinction_method     F*=F(1+0.002F²/sin2θ)^-1/4^
_refine_ls_goodness_of_fit_obs   1.94
_refine_ls_hydrogen_treatment
'All H atoms calculated in riding model with fixed U~iso~'
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4138
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0002F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0637
_reflns_number_observed          4138
_reflns_number_total             6027
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            li1051.cif
_cod_data_source_block           li1051_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0002F^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)+0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3412.4(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009394
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu .25470(10) .01910(10) -.00130(10) .0380(10)
S(1) .16140(10) .15160(10) -.00640(10) .0460(10)
S(2) .20210(10) -.09090(10) -.09070(10) .0500(10)
S(3) .02940(10) .1969(2) -.10890(10) .0600(10)
S(4) .07280(10) -.0631(2) -.19720(10) .0570(10)
S(5) .31300(10) .1334(2) .08180(10) .0600(10)
S(6) .34260(10) -.12120(10) .01030(10) .0490(10)
S(7) .43250(10) .0993(2) .19800(10) .0780(10)
S(8) .46470(10) -.1787(2) .12130(10) .0670(10)
N .2415(2) .5313(4) .0888(2) .0360(10)
C(1) .1227(3) -.0038(5) -.1179(3) .040(2)
C(2) .1062(3) .1002(5) -.0828(3) .042(2)
C(3) -.0534(3) .1015(6) -.0937(3) .056(2)
C(4) -.0740(3) .0120(6) -.1551(3) .055(2)
C(5) -.0210(3) -.0961(6) -.1623(4) .054(2)
C(6) .3973(3) -.0712(6) .0883(3) .045(2)
C(7) .3841(3) .0378(6) .1193(3) .048(2)
C(8) .5299(4) .1106(7) .1690(4) .076(3)
C(9) .5753(4) -.0079(7) .1729(4) .071(3)
C(10) .5551(3) -.1017(6) .1113(4) .067(3)
C(11) .2971(3) .4600(5) .0408(3) .043(2)
C(12) .3467(3) .5356(5) -.0100(3) .046(2)
C(13) .3931(4) .4521(6) -.0587(4) .061(3)
C(14) .4500(4) .5248(7) -.1043(4) .084(3)
C(15) .1847(3) .6019(5) .0387(3) .042(2)
C(16) .1423(3) .5294(5) -.0223(3) .045(2)
C(17) .0811(3) .6104(6) -.0586(3) .053(2)
C(18) .0377(4) .5490(6) -.1206(4) .070(3)
C(19) .1974(3) .4415(5) .1367(3) .040(2)
C(20) .2408(3) .3858(5) .2030(3) .040(2)
C(21) .1954(3) .2811(5) .2355(3) .048(2)
C(22) .2374(4) .2256(6) .3040(4) .068(3)
C(23) .2852(3) .6231(5) .1377(3) .040(2)
C(24) .2386(3) .7063(5) .1863(3) .043(2)
C(25) .2876(3) .7755(6) .2418(3) .048(2)
C(26) .2471(4) .8761(6) .2801(4) .071(3)
H(3A) -.0962 .1546 -.0869 ?
H(3B) -.0442 .0546 -.0488 ?
H(4A) -.0715 .0565 -.2016 ?
H(4B) -.1249 -.0173 -.1487 ?
H(5A) -.0149 -.1307 -.1128 ?
H(5B) -.0446 -.1552 -.1953 ?
H(8A) .5553 .1712 .1996 ?
H(8B) .5297 .1361 .1173 ?
H(9A) .6287 .0095 .1723 ?
H(9B) .5631 -.0454 .2200 ?
H(10A) .5535 -.0576 .0646 ?
H(10B) .5943 -.1628 .1100 ?
H(11A) .2678 .4054 .0093 ?
H(11B) .3301 .4133 .0736 ?
H(12A) .3150 .5865 -.0417 ?
H(12B) .3799 .5861 .0203 ?
H(13A) .4203 .3955 -.0267 ?
H(13B) .3598 .4078 -.0925 ?
H(14A) .4797 .4713 -.1348 ?
H(14B) .4830 .5692 -.0703 ?
H(14C) .4226 .5815 -.1361 ?
H(15A) .2121 .6661 .0142 ?
H(15B) .1471 .6373 .0703 ?
H(16A) .1774 .5039 -.0599 ?
H(16B) .1193 .4586 -.0003 ?
H(17A) .1051 .6820 -.0785 ?
H(17B) .0464 .6340 -.0204 ?
H(18A) -.0001 .6034 -.1415 ?
H(18B) .0134 .4773 -.1011 ?
H(18C) .0721 .5253 -.1592 ?
H(19A) .1811 .3752 .1047 ?
H(19B) .1538 .44831 .1557 ?
H(20A) .2891 .3565 .1868 ?
H(20B) .2485 .4472 .2411 ?
H(21A) .1462 .3103 .2494 ?
H(21B) .1896 .2187 .1978 ?
H(22A) .2086 .1588 .3239 ?
H(22B) .2432 .2882 .3416 ?
H(22C) .2866 .1966 .2900 ?
H(23A) .3197 .5787 .1703 ?
H(23B) .3135 .6745 .1047 ?
H(24A) .2113 .7638 .1550 ?
H(24B) .2031 .6570 .2132 ?
H(25A) .3291 .8106 .2153 ?
H(25B) .3069 .7190 .2790 ?
H(26A) .2808 .9178 .3147 ?
H(26B) .2055 .8416 .3069 ?
H(26C) .2278 .9332 .2432 ?
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
S(1) Cu S(2) 91.70(10) yes
S(2) Cu S(5) 175.80(10) yes
S(2) Cu S(6) 88.20(10) yes
Cu S(1) C(2) 102.9(2) yes
C(2) S(3) C(3) 103.3(3) yes
Cu S(5) C(7) 103.8(2) yes
C(7) S(7) C(8) 104.2(3) yes
S(2) C(1) S(4) 113.6(3) yes
S(4) C(1) C(2) 125.2(4) yes
S(1) C(2) C(1) 121.0(4) yes
S(3) C(3) C(4) 116.4(4) yes
S(4) C(5) C(4) 116.2(4) yes
S(6) C(6) C(7) 120.4(4) yes
S(5) C(7) S(7) 113.9(4) yes
S(7) C(7) C(6) 125.8(5) yes
C(8) C(9) C(10) 115.0(6) yes
S(1) Cu S(5) 89.40(10) yes
S(1) Cu S(6) 175.50(10) yes
S(5) Cu S(6) 91.00(10) yes
Cu S(2) C(1) 102.9(2) yes
C(1) S(4) C(5) 103.8(3) yes
Cu S(6) C(6) 103.3(2) yes
C(6) S(8) C(10) 104.1(3) yes
S(2) C(1) C(2) 121.1(4) yes
S(1) C(2) S(3) 114.9(3) yes
S(3) C(2) C(1) 124.1(4) yes
C(3) C(4) C(5) 115.5(5) yes
S(6) C(6) S(8) 114.1(3) yes
S(8) C(6) C(7) 125.4(5) yes
S(5) C(7) C(6) 120.3(4) yes
S(7) C(8) C(9) 115.5(5) yes
S(8) C(10) C(9) 115.3(5) yes
N C(11) C(12) 116.2(4) no
C(12) C(13) C(14) 111.2(6) no
C(15) C(16) C(17) 109.2(5) no
N C(19) C(20) 116.1(4) no
C(20) C(21) C(22) 110.7(5) no
C(23) C(24) C(25) 111.6(5) no
C(11) C(12) C(13) 109.9(5) no
N C(15) C(16) 117.0(4) no
C(16) C(17) C(18) 113.4(5) no
C(19) C(20) C(21) 109.8(5) no
N C(23) C(24) 116.7(4) no
C(24) C(25) C(26) 113.6(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu S(1) 2.187(2) yes
Cu S(5) 2.172(2) yes
S(1) C(2) 1.743(6) yes
S(3) C(2) 1.768(6) yes
S(4) C(1) 1.767(6) yes
S(5) C(7) 1.748(6) yes
S(7) C(7) 1.752(6) yes
S(8) C(6) 1.759(6) yes
C(1) C(2) 1.331(8) yes
C(4) C(5) 1.512(9) yes
C(8) C(9) 1.521(10) yes
Cu S(2) 2.180(2) yes
Cu S(6) 2.183(2) yes
S(2) C(1) 1.749(6) yes
S(3) C(3) 1.816(6) yes
S(4) C(5) 1.813(6) yes
S(6) C(6) 1.756(6) yes
S(7) C(8) 1.805(7) yes
S(8) C(10) 1.812(6) yes
C(3) C(4) 1.503(9) yes
C(6) C(7) 1.335(9) yes
C(9) C(10) 1.534(10) yes
N C(11) 1.526(7) no
N C(19) 1.523(7) no
C(11) C(12) 1.516(8) no
C(13) C(14) 1.526(10) no
C(16) C(17) 1.524(8) no
C(19) C(20) 1.515(8) no
C(21) C(22) 1.534(9) no
C(24) C(25) 1.498(8) no
N C(15) 1.531(7) no
N C(23) 1.523(7) no
C(12) C(13) 1.509(9) no
C(15) C(16) 1.523(8) no
C(17) C(18) 1.486(9) no
C(20) C(21) 1.516(8) no
C(23) C(24) 1.509(8) no
C(25) C(26) 1.483(9) no
