#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:30:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179483 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/80/4338086.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_4338086
loop_
_publ_author_name
'Ryu, Hyunsoo'
'Park, Ki-Min'
'Ikeda, Mari'
'Habata, Yoichi'
'Lee, Shim Sung'
_publ_section_title
;
 A Ditopic O4S2 Macrocycle and Its Hard, Soft, and Hard/Soft Metal
 Complexes Exhibiting Endo-, Exo-, or Endo/Exocyclic Coordination:
 Synthesis, Crystal Structures, NMR Titration, and Physical Properties.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4029
_journal_page_last               4038
_journal_paper_doi               10.1021/ic4030475
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C44 H56 Cu2 I2 O8 S4'
_chemical_formula_sum            'C44 H56 Cu2 I2 O8 S4'
_chemical_formula_weight         1222.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.884(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1904(6)
_cell_length_b                   20.0371(14)
_cell_length_c                   15.1204(9)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.57
_cell_volume                     2389.6(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37791
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.406
_exptl_absorpt_correction_T_max  0.4689
_exptl_absorpt_correction_T_min  0.3243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0091(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4703
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+1.0678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                4474
_reflns_number_total             4703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4030475_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338083--4338087.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4338086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
I1 I -1.129698(16) -0.008341(6) 0.091727(9) 0.02619(7) Uani 1 1 d .
Cu1 Cu -0.85571(3) -0.037107(12) 0.072791(17) 0.02654(8) Uani 1 1 d U
S1 S -0.62734(6) 0.02128(2) 0.20286(4) 0.02652(11) Uani 1 1 d D
S2 S -0.89131(6) -0.15087(2) 0.08490(3) 0.02271(11) Uani 1 1 d .
O1 O -0.2705(2) -0.07668(9) 0.45246(12) 0.0455(4) Uani 1 1 d .
O2 O -0.32114(19) -0.21597(9) 0.45700(12) 0.0414(4) Uani 1 1 d .
O3 O -0.64021(17) -0.26682(7) 0.31427(11) 0.0339(3) Uani 1 1 d .
O4 O -0.53860(19) -0.11237(8) 0.12741(11) 0.0360(3) Uani 1 1 d .
C1 C -0.1411(3) -0.12069(13) 0.52342(17) 0.0418(6) Uani 1 1 d .
H1A H -0.1458 -0.1243 0.5872 0.050 Uiso 1 1 calc R
H1B H -0.0282 -0.1032 0.5419 0.050 Uiso 1 1 calc R
C2 C -0.1678(3) -0.18724(13) 0.47453(19) 0.0432(6) Uani 1 1 d .
H2A H -0.1716 -0.1827 0.4082 0.052 Uiso 1 1 calc R
H2B H -0.0718 -0.2169 0.5198 0.052 Uiso 1 1 calc R
C3 C -0.3455(3) -0.28098(13) 0.41527(18) 0.0409(6) Uani 1 1 d .
H3A H -0.2530 -0.3106 0.4645 0.049 Uiso 1 1 calc R
H3B H -0.3432 -0.2797 0.3506 0.049 Uiso 1 1 calc R
C4 C -0.5122(3) -0.30750(11) 0.39418(18) 0.0383(5) Uani 1 1 d .
H4A H -0.5259 -0.3546 0.3717 0.046 Uiso 1 1 calc R
H4B H -0.5199 -0.3050 0.4570 0.046 Uiso 1 1 calc R
C5 C -0.8040(2) -0.27474(10) 0.29103(14) 0.0251(4) Uani 1 1 d .
C6 C -0.8636(3) -0.33101(10) 0.31649(15) 0.0307(4) Uani 1 1 d .
H6A H -0.7890 -0.3670 0.3525 0.037 Uiso 1 1 calc R
C7 C -1.0315(3) -0.33440(11) 0.28926(16) 0.0336(5) Uani 1 1 d .
H7A H -1.0718 -0.3725 0.3075 0.040 Uiso 1 1 calc R
C8 C -1.1406(3) -0.28322(11) 0.23604(17) 0.0337(5) Uani 1 1 d .
H8A H -1.2565 -0.2861 0.2166 0.040 Uiso 1 1 calc R
C9 C -1.0811(3) -0.22702(10) 0.21065(15) 0.0288(4) Uani 1 1 d .
H9A H -1.1573 -0.1917 0.1738 0.035 Uiso 1 1 calc R
C10 C -0.9133(2) -0.22157(9) 0.23793(13) 0.0231(4) Uani 1 1 d .
C11 C -0.8473(3) -0.15872(9) 0.21626(14) 0.0243(4) Uani 1 1 d .
H11A H -0.7230 -0.1568 0.2639 0.029 Uiso 1 1 calc R
H11B H -0.8976 -0.1199 0.2315 0.029 Uiso 1 1 calc R
C12 C -0.7278(3) -0.20235(11) 0.08741(18) 0.0352(5) Uani 1 1 d .
H12A H -0.7372 -0.2479 0.1093 0.042 Uiso 1 1 calc R
H12B H -0.7484 -0.2055 0.0165 0.042 Uiso 1 1 calc R
C13 C -0.5513(3) -0.17770(12) 0.1570(2) 0.0425(6) Uani 1 1 d .
H13A H -0.5245 -0.1779 0.2293 0.051 Uiso 1 1 calc R
H13B H -0.4695 -0.2072 0.1520 0.051 Uiso 1 1 calc R
C14 C -0.4002(3) -0.07478(13) 0.20691(17) 0.0387(5) Uani 1 1 d .
H14A H -0.2972 -0.0818 0.2029 0.046 Uiso 1 1 calc R
H14B H -0.3761 -0.0902 0.2754 0.046 Uiso 1 1 calc R
C15 C -0.4457(2) -0.00151(11) 0.19380(18) 0.0341(5) Uani 1 1 d D
H15A H -0.4666 0.0129 0.1256 0.041 Uiso 1 1 calc R
H15B H -0.3465 0.0238 0.2468 0.041 Uiso 1 1 calc R
C16 C -0.5725(3) -0.00885(10) 0.32873(10) 0.0278(4) Uani 1 1 d D
H16A H -0.6705 -0.0018 0.3380 0.033 Uiso 1 1 calc R
H16B H -0.5516 -0.0575 0.3317 0.033 Uiso 1 1 calc R
C17 C -0.4181(3) 0.02437(11) 0.41723(15) 0.0294(4) Uani 1 1 d .
C18 C -0.4227(4) 0.09072(12) 0.44074(18) 0.0436(6) Uani 1 1 d .
H18A H -0.5237 0.1157 0.4005 0.052 Uiso 1 1 calc R
C19 C -0.2823(4) 0.12156(13) 0.5221(2) 0.0551(8) Uani 1 1 d .
H19A H -0.2870 0.1674 0.5366 0.066 Uiso 1 1 calc R
C20 C -0.1378(4) 0.08575(16) 0.58099(19) 0.0518(8) Uani 1 1 d .
H20A H -0.0418 0.1070 0.6364 0.062 Uiso 1 1 calc R
C21 C -0.1291(3) 0.01947(15) 0.56140(19) 0.0465(6) Uani 1 1 d .
H21A H -0.0283 -0.0052 0.6038 0.056 Uiso 1 1 calc R
C22 C -0.2690(3) -0.01168(12) 0.47876(17) 0.0347(5) Uani 1 1 d .
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'
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'
I I -0.4742 1.8119 '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
Cu1 I1 Cu1 64.535(9) 3_355 .
S2 Cu1 S1 121.977(19) . .
S2 Cu1 I1 118.766(15) . 3_355
S1 Cu1 I1 102.416(16) . 3_355
S2 Cu1 I1 91.377(15) . .
S1 Cu1 I1 106.562(16) . .
I1 Cu1 I1 115.465(9) 3_355 .
S2 Cu1 Cu1 117.428(18) . 3_355
S1 Cu1 Cu1 118.016(19) . 3_355
I1 Cu1 Cu1 60.298(9) 3_355 3_355
I1 Cu1 Cu1 55.168(9) . 3_355
C15 S1 C16 103.14(11) . .
C15 S1 Cu1 106.10(8) . .
C16 S1 Cu1 111.47(7) . .
C12 S2 C11 102.20(10) . .
C12 S2 Cu1 114.37(8) . .
C11 S2 Cu1 102.09(6) . .
C22 O1 C1 119.54(18) . .
C3 O2 C2 111.87(18) . .
C5 O3 C4 118.03(15) . .
C13 O4 C14 113.83(17) . .
O1 C1 C2 108.67(18) . .
O2 C2 C1 110.7(2) . .
O2 C3 C4 109.46(19) . .
O3 C4 C3 106.64(18) . .
O3 C5 C6 124.10(17) . .
O3 C5 C10 115.43(17) . .
C6 C5 C10 120.47(18) . .
C7 C6 C5 119.75(19) . .
C8 C7 C6 120.54(19) . .
C7 C8 C9 119.7(2) . .
C10 C9 C8 121.29(19) . .
C9 C10 C5 118.23(18) . .
C9 C10 C11 120.93(17) . .
C5 C10 C11 120.75(18) . .
C10 C11 S2 114.92(13) . .
C13 C12 S2 114.63(16) . .
O4 C13 C12 108.71(18) . .
O4 C14 C15 109.47(17) . .
C14 C15 S1 116.16(14) . .
C17 C16 S1 114.34(13) . .
C18 C17 C22 118.3(2) . .
C18 C17 C16 120.7(2) . .
C22 C17 C16 120.94(19) . .
C17 C18 C19 121.2(3) . .
C20 C19 C18 119.7(2) . .
C19 C20 C21 120.9(2) . .
C20 C21 C22 119.7(3) . .
O1 C22 C17 116.15(19) . .
O1 C22 C21 123.7(2) . .
C17 C22 C21 120.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.5871(3) 3_355
I1 Cu1 2.7377(3) .
Cu1 S2 2.3234(5) .
Cu1 S1 2.3247(6) .
Cu1 I1 2.5871(3) 3_355
Cu1 Cu1 2.8456(5) 3_355
S1 C15 1.8020(10) .
S1 C16 1.8044(9) .
S2 C12 1.807(2) .
S2 C11 1.8190(18) .
O1 C22 1.360(3) .
O1 C1 1.426(3) .
O2 C3 1.414(3) .
O2 C2 1.415(3) .
O3 C5 1.368(2) .
O3 C4 1.431(2) .
O4 C13 1.407(3) .
O4 C14 1.435(3) .
C1 C2 1.483(4) .
C3 C4 1.493(3) .
C5 C6 1.391(3) .
C5 C10 1.400(3) .
C6 C7 1.379(3) .
C7 C8 1.370(3) .
C8 C9 1.389(3) .
C9 C10 1.381(3) .
C10 C11 1.505(3) .
C12 C13 1.494(3) .
C14 C15 1.511(3) .
C16 C17 1.516(3) .
C17 C18 1.383(3) .
C17 C22 1.398(3) .
C18 C19 1.389(4) .
C19 C20 1.363(4) .
C20 C21 1.372(4) .
C21 C22 1.398(3) .
