#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/66/7206660.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7206660
loop_
_publ_author_name
'Park, In-Hyeok'
'Lee, Shim Sung'
_publ_section_title
;
 Networking of macrocycles: 1D and 2D coordination polymers of
 dithia-18-crown-6 with copper(ii) and copper(i)
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6520
_journal_paper_doi               10.1039/c1ce05587a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'C12 H32 Cu2 N2 O16 S2, C12 H24 O6 S2, 2(N O3), 2(H2 O)'
_chemical_formula_sum            'C24 H60 Cu2 N4 O30 S4'
_chemical_formula_weight         1140.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.306(3)
_cell_angle_beta                 89.114(3)
_cell_angle_gamma                80.325(3)
_cell_formula_units_Z            1
_cell_length_a                   5.0680(3)
_cell_length_b                   11.0147(7)
_cell_length_c                   20.8655(13)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.27
_cell_volume                     1134.95(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31255
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.8193
_exptl_absorpt_correction_T_min  0.7340
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0786P)²+1.7594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                3995
_reflns_number_total             4446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05587a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206660
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 1.20478(8) 1.01674(4) 0.254405(18) 0.02344(15) Uani 1 1 d .
S1 S 1.28094(17) 1.01598(8) 0.40772(4) 0.0259(2) Uani 1 1 d .
S2 S 1.24499(18) 1.40217(8) 0.08848(4) 0.0292(2) Uani 1 1 d .
N1 N 1.6770(5) 1.0220(3) 0.18822(14) 0.0248(6) Uani 1 1 d .
N2 N 0.8065(7) 0.6291(3) 0.29123(16) 0.0365(7) Uani 1 1 d .
O1 O 1.1315(5) 1.2640(3) 0.44840(12) 0.0350(6) Uani 1 1 d .
O2 O 1.3254(5) 0.7571(3) 0.47624(12) 0.0347(6) Uani 1 1 d .
O3 O 1.1133(5) 1.0138(2) 0.34805(11) 0.0263(5) Uani 1 1 d .
O4 O 1.3315(5) 1.2510(2) -0.01948(12) 0.0354(6) Uani 1 1 d .
O5 O 1.7597(6) 1.3260(2) -0.08790(12) 0.0361(6) Uani 1 1 d .
O6 O 1.3965(5) 1.3272(2) 0.14781(12) 0.0321(6) Uani 1 1 d .
O1W O 1.1545(6) 1.1947(3) 0.24043(13) 0.0314(6) Uani 1 1 d .
H1WA H 1.028(11) 1.230(5) 0.245(3) 0.044(16) Uiso 1 1 d .
H1WB H 1.251(15) 1.237(7) 0.203(4) 0.11(2) Uiso 1 1 d .
O2W O 1.2352(7) 0.8395(3) 0.25932(14) 0.0349(6) Uani 1 1 d .
H2WA H 1.365(12) 0.799(5) 0.265(3) 0.050(17) Uiso 1 1 d .
H2WB H 1.118(12) 0.802(5) 0.272(3) 0.058(17) Uiso 1 1 d .
O3W O 0.6970(6) 1.3353(3) 0.26034(17) 0.0386(6) Uani 1 1 d .
H3WA H 0.608(11) 1.344(5) 0.230(3) 0.055(17) Uiso 1 1 d .
H3WB H 0.692(10) 1.399(5) 0.269(2) 0.047(15) Uiso 1 1 d .
O7 O 1.4344(4) 1.0155(2) 0.17526(11) 0.0279(5) Uani 1 1 d .
O8 O 1.7369(5) 1.0257(2) 0.24625(11) 0.0278(5) Uani 1 1 d .
O9 O 1.8418(5) 1.0249(3) 0.14484(13) 0.0388(6) Uani 1 1 d .
O10 O 1.0119(7) 0.5630(4) 0.3098(2) 0.0780(13) Uani 1 1 d .
O11 O 0.6073(8) 0.5843(4) 0.2800(3) 0.0861(14) Uani 1 1 d .
O12 O 0.7834(7) 0.7451(3) 0.28179(18) 0.0574(9) Uani 1 1 d .
C1 C 0.9201(8) 1.3635(3) 0.4499(2) 0.0381(9) Uani 1 1 d .
H1A H 0.7849 1.3628 0.4163 0.046 Uiso 1 1 calc R
H1B H 0.9879 1.4436 0.4410 0.046 Uiso 1 1 calc R
C2 C 1.2583(8) 1.2654(4) 0.38759(17) 0.0348(8) Uani 1 1 d .
H2A H 1.3524 1.3379 0.3786 0.042 Uiso 1 1 calc R
H2B H 1.1237 1.2719 0.3528 0.042 Uiso 1 1 calc R
C3 C 1.4545(8) 1.1465(4) 0.38975(17) 0.0324(8) Uani 1 1 d .
H3A H 1.5926 1.1420 0.4235 0.039 Uiso 1 1 calc R
H3B H 1.5448 1.1444 0.3474 0.039 Uiso 1 1 calc R
C4 C 1.5623(7) 0.8930(4) 0.40842(17) 0.0322(8) Uani 1 1 d .
H4A H 1.6602 0.9043 0.3671 0.039 Uiso 1 1 calc R
H4B H 1.6864 0.8952 0.4443 0.039 Uiso 1 1 calc R
C5 C 1.4662(8) 0.7698(4) 0.41722(18) 0.0344(8) Uani 1 1 d .
H5A H 1.3472 0.7662 0.3806 0.041 Uiso 1 1 calc R
H5B H 1.6205 0.7012 0.4183 0.041 Uiso 1 1 calc R
C6 C 1.2038(8) 0.6497(3) 0.4846(2) 0.0379(9) Uani 1 1 d .
H6A H 1.3394 0.5752 0.4808 0.045 Uiso 1 1 calc R
H6B H 1.0650 0.6572 0.4507 0.045 Uiso 1 1 calc R
C7 C 0.9900(8) 1.5129(3) 0.11839(18) 0.0356(8) Uani 1 1 d .
H7A H 0.8584 1.5506 0.0834 0.043 Uiso 1 1 calc R
H7B H 0.8945 1.4702 0.1545 0.043 Uiso 1 1 calc R
C8 C 1.0337(8) 1.3014(4) 0.06330(18) 0.0355(8) Uani 1 1 d .
H8A H 0.9332 1.2670 0.1009 0.043 Uiso 1 1 calc R
H8B H 0.9030 1.3492 0.0302 0.043 Uiso 1 1 calc R
C9 C 1.2047(8) 1.1973(4) 0.03566(17) 0.0354(8) Uani 1 1 d .
H9A H 1.3400 1.1510 0.0681 0.043 Uiso 1 1 calc R
H9B H 1.0929 1.1387 0.0235 0.043 Uiso 1 1 calc R
C10 C 1.5213(8) 1.1643(3) -0.04582(19) 0.0357(8) Uani 1 1 d .
H10A H 1.4343 1.0965 -0.0575 0.043 Uiso 1 1 calc R
H10B H 1.6635 1.1271 -0.0133 0.043 Uiso 1 1 calc R
C11 C 1.6415(8) 1.2277(4) -0.1048(2) 0.0382(9) Uani 1 1 d .
H11A H 1.7787 1.1672 -0.1228 0.046 Uiso 1 1 calc R
H11B H 1.5010 1.2609 -0.1383 0.046 Uiso 1 1 calc R
C12 C 1.8863(9) 1.3872(4) -0.14170(18) 0.0388(9) Uani 1 1 d .
H12A H 1.7533 1.4242 -0.1765 0.047 Uiso 1 1 calc R
H12B H 2.0257 1.3271 -0.1593 0.047 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1W Cu1 O2W 173.60(12) . .
O1W Cu1 O3 91.38(11) . .
O2W Cu1 O3 93.43(11) . .
O1W Cu1 O7 89.20(12) . .
O2W Cu1 O7 87.91(12) . .
O3 Cu1 O7 158.17(10) . .
O1W Cu1 O8 89.76(11) . 1_455
O2W Cu1 O8 86.81(13) . 1_455
O3 Cu1 O8 81.12(9) . 1_455
O7 Cu1 O8 120.71(9) . 1_455
O3 S1 C4 106.63(16) . .
O3 S1 C3 107.10(15) . .
C4 S1 C3 98.61(18) . .
O6 S2 C7 106.11(17) . .
O6 S2 C8 105.20(16) . .
C7 S2 C8 98.5(2) . .
O9 N1 O8 122.2(3) . .
O9 N1 O7 119.9(3) . .
O8 N1 O7 117.9(3) . .
O10 N2 O11 120.8(4) . .
O10 N2 O12 122.2(4) . .
O11 N2 O12 117.0(4) . .
C1 O1 C2 113.4(3) . .
C6 O2 C5 111.8(3) . .
S1 O3 Cu1 132.31(14) . .
C10 O4 C9 113.0(3) . .
C11 O5 C12 111.9(3) . .
N1 O7 Cu1 111.71(19) . .
N1 O8 Cu1 108.82(19) . 1_655
O1 C1 C6 108.7(3) . 2_776
O1 C2 C3 108.0(3) . .
C2 C3 S1 109.5(3) . .
C5 C4 S1 109.4(3) . .
O2 C5 C4 108.4(3) . .
O2 C6 C1 108.7(3) . 2_776
C12 C7 S2 109.9(3) 2_885 .
C9 C8 S2 109.1(3) . .
O4 C9 C8 107.4(3) . .
O4 C10 C11 109.7(3) . .
O5 C11 C10 109.3(3) . .
O5 C12 C7 107.6(3) . 2_885
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1W 1.912(3) .
Cu1 O2W 1.919(3) .
Cu1 O3 1.998(2) .
Cu1 O7 2.006(2) .
Cu1 O8 2.364(2) 1_455
S1 O3 1.524(2) .
S1 C4 1.793(4) .
S1 C3 1.798(4) .
S2 O6 1.520(3) .
S2 C7 1.795(4) .
S2 C8 1.803(4) .
N1 O9 1.223(4) .
N1 O8 1.261(4) .
N1 O7 1.279(4) .
N2 O10 1.198(5) .
N2 O11 1.235(5) .
N2 O12 1.249(4) .
O1 C1 1.402(5) .
O1 C2 1.413(4) .
O2 C6 1.411(5) .
O2 C5 1.414(4) .
O4 C10 1.404(5) .
O4 C9 1.409(4) .
O5 C11 1.413(5) .
O5 C12 1.422(4) .
O8 Cu1 2.364(2) 1_655
C1 C6 1.492(6) 2_776
C2 C3 1.500(6) .
C4 C5 1.502(5) .
C6 C1 1.492(6) 2_776
C7 C12 1.497(6) 2_885
C8 C9 1.499(6) .
C10 C11 1.494(6) .
C12 C7 1.497(6) 2_885
