#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:08:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179715 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001760.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_7001760
loop_
_publ_author_name
'Jo, Minhye'
'Seo, Joobeom'
'Lindoy, Leonard F.'
'Sung Lee, Shim'
_publ_section_title
;
 Supramolecular copper(I) halide complexes of O2S2X (X = S, O and NH)
 macrocycles exhibiting dinuclear, 1D- and 2D-coordination polymeric
 structures
;
_journal_issue                   31
_journal_name_full               'Dalton Transactions'
_journal_page_first              6096
_journal_paper_doi               10.1039/b906474e
_journal_year                    2009
_chemical_formula_sum            'C44 H54 Cl2 Cu2 N2 O6 S4'
_chemical_formula_weight         1033.11
_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           SHELXTL
_cell_angle_alpha                104.412(2)
_cell_angle_beta                 99.681(2)
_cell_angle_gamma                94.493(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7044(11)
_cell_length_b                   10.1375(11)
_cell_length_c                   12.7131(14)
_cell_measurement_reflns_used    4837
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.31
_cell_volume                     1184.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6620
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.8865
_exptl_absorpt_correction_T_min  0.6381
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0378
_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)+(0.0430P)²+1.3848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                3936
_reflns_number_total             4504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906474e.txt
_cod_data_source_block           Complex2
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001760
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.40005(5) 0.44684(4) 0.38210(3) 0.04053(14) Uani 1 1 d . . .
Cl1 Cl 0.33932(8) 0.54294(9) 0.55040(7) 0.0408(2) Uani 1 1 d . . .
S2 S 0.39833(8) 0.54375(8) 0.23995(6) 0.03333(18) Uani 1 1 d . . .
S1 S 0.31855(8) 1.21470(7) 0.32558(6) 0.03369(18) Uani 1 1 d . . .
O1 O 0.2566(3) 0.9661(2) 0.08556(19) 0.0444(6) Uani 1 1 d . . .
O2 O 0.1140(2) 0.7009(2) 0.0904(2) 0.0435(5) Uani 1 1 d . . .
O3 O 0.3656(3) 0.9330(2) 0.3857(2) 0.0453(6) Uani 1 1 d . . .
C1 C 0.1460(4) 0.8798(3) 0.0030(3) 0.0420(8) Uani 1 1 d . . .
H1A H 0.1851 0.8113 -0.0476 0.050 Uiso 1 1 calc R . .
H1B H 0.0944 0.9341 -0.0392 0.050 Uiso 1 1 calc R . .
C2 C 0.0498(3) 0.8116(3) 0.0587(3) 0.0423(8) Uani 1 1 d . . .
H2A H 0.0328 0.8772 0.1236 0.051 Uiso 1 1 calc R . .
H2B H -0.0399 0.7765 0.0087 0.051 Uiso 1 1 calc R . .
C3 C 0.0390(3) 0.6219(3) 0.1394(3) 0.0377(7) Uani 1 1 d . . .
C4 C -0.0918(4) 0.6473(4) 0.1662(3) 0.0491(9) Uani 1 1 d . . .
H4 H -0.1338 0.7211 0.1500 0.059 Uiso 1 1 calc R . .
C5 C -0.1588(4) 0.5623(5) 0.2169(3) 0.0561(10) Uani 1 1 d . . .
H5 H -0.2464 0.5788 0.2341 0.067 Uiso 1 1 calc R . .
C6 C -0.0973(4) 0.4533(5) 0.2422(4) 0.0566(10) Uani 1 1 d . . .
H6 H -0.1421 0.3970 0.2771 0.068 Uiso 1 1 calc R . .
C7 C 0.0325(4) 0.4291(4) 0.2149(3) 0.0456(8) Uani 1 1 d . . .
H7 H 0.0737 0.3551 0.2315 0.055 Uiso 1 1 calc R . .
C8 C 0.1023(3) 0.5104(3) 0.1641(3) 0.0355(7) Uani 1 1 d . . .
C9 C 0.2415(3) 0.4806(3) 0.1318(3) 0.0371(7) Uani 1 1 d . . .
H9A H 0.2516 0.5199 0.0709 0.044 Uiso 1 1 calc R . .
H9B H 0.2382 0.3820 0.1045 0.044 Uiso 1 1 calc R . .
C10 C 0.4012(3) 0.7279(3) 0.2743(3) 0.0367(7) Uani 1 1 d . . .
H10A H 0.4981 0.7688 0.3041 0.044 Uiso 1 1 calc R . .
H10B H 0.3719 0.7534 0.2061 0.044 Uiso 1 1 calc R . .
C11 C 0.3124(4) 0.7919(3) 0.3549(3) 0.0383(7) Uani 1 1 d . . .
H11A H 0.2136 0.7773 0.3200 0.046 Uiso 1 1 calc R . .
H11B H 0.3235 0.7546 0.4187 0.046 Uiso 1 1 calc R . .
C12 C 0.2857(4) 1.0229(3) 0.4469(3) 0.0499(9) Uani 1 1 d . . .
H12A H 0.2907 1.0087 0.5200 0.060 Uiso 1 1 calc R . .
H12B H 0.1877 1.0061 0.4095 0.060 Uiso 1 1 calc R . .
C13 C 0.3463(4) 1.1669(3) 0.4557(3) 0.0433(8) Uani 1 1 d . . .
H13A H 0.4468 1.1776 0.4846 0.052 Uiso 1 1 calc R . .
H13B H 0.3047 1.2299 0.5086 0.052 Uiso 1 1 calc R . .
C14 C 0.4540(3) 1.1332(3) 0.2573(3) 0.0375(7) Uani 1 1 d . . .
H14A H 0.5469 1.1748 0.2992 0.045 Uiso 1 1 calc R . .
H14B H 0.4450 1.0362 0.2540 0.045 Uiso 1 1 calc R . .
C15 C 0.4363(3) 1.1515(3) 0.1422(3) 0.0360(7) Uani 1 1 d . . .
C16 C 0.5194(4) 1.2530(4) 0.1181(3) 0.0463(8) Uani 1 1 d . . .
H16 H 0.5872 1.3112 0.1744 0.056 Uiso 1 1 calc R . .
C17 C 0.5043(4) 1.2700(4) 0.0125(4) 0.0571(10) Uani 1 1 d . . .
H17 H 0.5599 1.3400 -0.0018 0.068 Uiso 1 1 calc R . .
C18 C 0.4062(4) 1.1826(4) -0.0709(3) 0.0540(10) Uani 1 1 d . . .
H18 H 0.3961 1.1933 -0.1422 0.065 Uiso 1 1 calc R . .
C19 C 0.3221(4) 1.0785(4) -0.0508(3) 0.0463(8) Uani 1 1 d . . .
H19 H 0.2567 1.0191 -0.1082 0.056 Uiso 1 1 calc R . .
C20 C 0.3361(3) 1.0638(3) 0.0558(3) 0.0369(7) Uani 1 1 d . . .
N1 N 0.1059(8) 0.9154(9) 0.6816(6) 0.153(3) Uani 1 1 d . . .
C21 C 0.0664(7) 0.8298(9) 0.6119(6) 0.0987(19) Uani 1 1 d . . .
C22 C 0.0165(6) 0.7180(7) 0.5159(5) 0.1006(19) Uani 1 1 d . . .
H22A H -0.0179 0.7529 0.4541 0.151 Uiso 1 1 calc R . .
H22B H -0.0584 0.6603 0.5291 0.151 Uiso 1 1 calc R . .
H22C H 0.0922 0.6656 0.4998 0.151 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'
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
S2 Cu1 Cl1 126.52(3) . . ?
S2 Cu1 S1 113.29(3) . 1_545 ?
Cl1 Cu1 S1 109.32(3) . 1_545 ?
S2 Cu1 Cl1 100.93(3) . 2_666 ?
Cl1 Cu1 Cl1 98.20(3) . 2_666 ?
S1 Cu1 Cl1 104.39(3) 1_545 2_666 ?
Cu1 Cl1 Cu1 81.80(3) . 2_666 ?
C10 S2 C9 103.84(15) . . ?
C10 S2 Cu1 115.96(11) . . ?
C9 S2 Cu1 112.55(11) . . ?
C13 S1 C14 102.18(16) . . ?
C13 S1 Cu1 102.24(11) . 1_565 ?
C14 S1 Cu1 105.12(11) . 1_565 ?
C20 O1 C1 117.9(3) . . ?
C3 O2 C2 117.6(3) . . ?
C12 O3 C11 116.0(3) . . ?
O1 C1 C2 108.6(3) . . ?
O2 C2 C1 108.8(3) . . ?
O2 C3 C4 124.0(3) . . ?
O2 C3 C8 115.9(3) . . ?
C4 C3 C8 120.1(3) . . ?
C5 C4 C3 119.7(4) . . ?
C6 C5 C4 120.7(4) . . ?
C5 C6 C7 118.9(4) . . ?
C8 C7 C6 122.3(3) . . ?
C7 C8 C3 118.3(3) . . ?
C7 C8 C9 121.8(3) . . ?
C3 C8 C9 119.9(3) . . ?
C8 C9 S2 116.6(2) . . ?
C11 C10 S2 117.9(2) . . ?
O3 C11 C10 103.4(3) . . ?
O3 C12 C13 107.5(3) . . ?
C12 C13 S1 114.4(3) . . ?
C15 C14 S1 109.0(2) . . ?
C16 C15 C20 118.1(3) . . ?
C16 C15 C14 121.4(3) . . ?
C20 C15 C14 120.5(3) . . ?
C17 C16 C15 121.7(4) . . ?
C18 C17 C16 119.1(3) . . ?
C17 C18 C19 121.1(4) . . ?
C18 C19 C20 119.4(4) . . ?
O1 C20 C19 124.3(3) . . ?
O1 C20 C15 115.1(3) . . ?
C19 C20 C15 120.5(3) . . ?
N1 C21 C22 177.6(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S2 2.2599(9) . ?
Cu1 Cl1 2.3133(9) . ?
Cu1 S1 2.3142(9) 1_545 ?
Cu1 Cl1 2.5158(9) 2_666 ?
Cl1 Cu1 2.5158(9) 2_666 ?
S2 C10 1.805(3) . ?
S2 C9 1.823(3) . ?
S1 C13 1.820(3) . ?
S1 C14 1.833(3) . ?
S1 Cu1 2.3142(9) 1_565 ?
O1 C20 1.373(4) . ?
O1 C1 1.427(4) . ?
O2 C3 1.367(4) . ?
O2 C2 1.435(4) . ?
O3 C12 1.413(4) . ?
O3 C11 1.415(4) . ?
C1 C2 1.489(5) . ?
C3 C4 1.395(5) . ?
C3 C8 1.405(4) . ?
C4 C5 1.382(5) . ?
C5 C6 1.376(6) . ?
C6 C7 1.386(5) . ?
C7 C8 1.371(5) . ?
C8 C9 1.507(5) . ?
C10 C11 1.506(5) . ?
C12 C13 1.501(5) . ?
C14 C15 1.504(5) . ?
C15 C16 1.382(5) . ?
C15 C20 1.402(5) . ?
C16 C17 1.381(6) . ?
C17 C18 1.369(6) . ?
C18 C19 1.384(5) . ?
C19 C20 1.384(5) . ?
N1 C21 1.066(9) . ?
C21 C22 1.427(10) . ?
