#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:58:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178831 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/85/4108515.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_4108515
loop_
_publ_author_name
'Jai Young Lee'
'Hyun Jee Kim'
'Jong Hwa Jung'
'Wonbo Sim'
'Shim Sung Lee'
_publ_section_title
;
 Networking of Calixcrowns: From Heteronuclear Endo/Exocyclic Coordination
 Polymers to A Photoluminescence Switch
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13838
_journal_page_last               13839
_journal_paper_doi               10.1021/ja805337n
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C48 H58 Cu4 I4 N2 O8 S2'
_chemical_formula_weight         1616.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2158(6)
_cell_length_b                   14.6014(8)
_cell_length_c                   34.1994(18)
_cell_measurement_reflns_used    6541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.17
_cell_volume                     5600.7(5)
_computing_cell_refinement       'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            39695
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    3.827
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_absorpt_process_details
; 
 Ratio of minimum to maximum apparent transmission:  0.771351 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       plate
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0375
_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)+(0.0512P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                5165
_reflns_number_total             6953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805337n_si_002.cif
_cod_data_source_block           1
_cod_database_code               4108515
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
Cu1 Cu 0.68640(5) 0.32709(4) 0.115834(16) 0.04521(14) Uani 1 1 d .
Cu2 Cu 0.85340(6) 0.29865(5) 0.056634(19) 0.06153(18) Uani 1 1 d .
I1 I 0.91652(2) 0.340845(17) 0.129638(8) 0.04194(9) Uani 1 1 d .
I2 I 0.64398(3) 0.38642(2) 0.042682(9) 0.05235(10) Uani 1 1 d .
S1 S 0.57721(9) 0.40825(6) 0.16088(3) 0.0366(2) Uani 1 1 d .
O1 O 0.4545(2) 0.75728(16) 0.21684(7) 0.0333(6) Uani 1 1 d .
O2 O 0.6635(2) 0.63679(19) 0.21787(9) 0.0448(7) Uani 1 1 d .
O3 O 0.2544(3) 0.4096(2) 0.11140(10) 0.0548(8) Uani 1 1 d .
O4 O 0.1928(2) 0.59956(18) 0.10412(8) 0.0413(7) Uani 1 1 d .
C1 C 0.5569(3) 0.7722(3) 0.24183(13) 0.0410(9) Uani 1 1 d .
H1A H 0.5322 0.8024 0.2658 0.049 Uiso 1 1 calc R
H1B H 0.6140 0.8115 0.2287 0.049 Uiso 1 1 calc R
C2 C 0.6139(4) 0.6818(3) 0.25131(13) 0.0438(10) Uani 1 1 d .
H2A H 0.6765 0.6916 0.2704 0.053 Uiso 1 1 calc R
H2B H 0.5546 0.6421 0.2631 0.053 Uiso 1 1 calc R
C3 C 0.5883(4) 0.5661(3) 0.20353(13) 0.0440(10) Uani 1 1 d .
H3A H 0.5172 0.5924 0.1919 0.053 Uiso 1 1 calc R
H3B H 0.5642 0.5262 0.2248 0.053 Uiso 1 1 calc R
C4 C 0.6564(3) 0.5126(3) 0.17347(12) 0.0374(9) Uani 1 1 d .
H4A H 0.7346 0.4974 0.1836 0.045 Uiso 1 1 calc R
H4B H 0.6671 0.5497 0.1502 0.045 Uiso 1 1 calc R
C5 C 0.4505(4) 0.4534(3) 0.13440(13) 0.0425(10) Uani 1 1 d .
H5A H 0.4078 0.4967 0.1507 0.051 Uiso 1 1 calc R
H5B H 0.4778 0.4855 0.1112 0.051 Uiso 1 1 calc R
C6 C 0.3676(4) 0.3754(3) 0.12262(16) 0.0513(11) Uani 1 1 d .
H6A H 0.4025 0.3417 0.1010 0.062 Uiso 1 1 calc R
H6B H 0.3582 0.3335 0.1444 0.062 Uiso 1 1 calc R
C7 C 0.2541(5) 0.4579(3) 0.07560(15) 0.0597(13) Uani 1 1 d .
H7A H 0.2397 0.4159 0.0542 0.072 Uiso 1 1 calc R
H7B H 0.3312 0.4866 0.0715 0.072 Uiso 1 1 calc R
C8 C 0.1583(4) 0.5298(3) 0.07648(14) 0.0521(12) Uani 1 1 d .
H8A H 0.1486 0.5565 0.0507 0.062 Uiso 1 1 calc R
H8B H 0.0831 0.5027 0.0843 0.062 Uiso 1 1 calc R
C9 C 0.2500 0.7500 0.26611(15) 0.0355(12) Uani 1 2 d S
H9A H 0.3172 0.7353 0.2828 0.043 Uiso 0.50 1 calc PR
H9B H 0.1828 0.7647 0.2828 0.043 Uiso 0.50 1 calc PR
C10 C 0.2806(3) 0.8329(2) 0.24149(10) 0.0312(8) Uani 1 1 d .
C11 C 0.2107(3) 0.9114(3) 0.24265(12) 0.0391(9) Uani 1 1 d .
H11 H 0.1470 0.9145 0.2600 0.047 Uiso 1 1 calc R
C12 C 0.2344(4) 0.9851(3) 0.21845(13) 0.0460(10) Uani 1 1 d .
H12 H 0.1875 1.0375 0.2199 0.055 Uiso 1 1 calc R
C13 C 0.3269(4) 0.9809(3) 0.19236(14) 0.0448(10) Uani 1 1 d .
H13 H 0.3408 1.0302 0.1757 0.054 Uiso 1 1 calc R
C14 C 0.4001(4) 0.9046(2) 0.19032(11) 0.0358(9) Uani 1 1 d .
C15 C 0.3785(3) 0.8327(2) 0.21635(11) 0.0325(8) Uani 1 1 d .
C16 C 0.4992(4) 0.8996(3) 0.16013(13) 0.0458(10) Uani 1 1 d .
H16A H 0.5740 0.8889 0.1736 0.055 Uiso 1 1 calc R
H16B H 0.5050 0.9584 0.1471 0.055 Uiso 1 1 calc R
C17 C 0.4826(4) 0.8256(3) 0.12939(12) 0.0383(9) Uani 1 1 d .
C18 C 0.5646(4) 0.7539(3) 0.12615(12) 0.0461(10) Uani 1 1 d .
H18 H 0.6298 0.7517 0.1429 0.055 Uiso 1 1 calc R
C19 C 0.5497(4) 0.6866(3) 0.09846(14) 0.0501(11) Uani 1 1 d .
H19 H 0.6075 0.6415 0.0954 0.060 Uiso 1 1 calc R
C20 C 0.4489(4) 0.6858(3) 0.07508(13) 0.0473(10) Uani 1 1 d .
H20 H 0.4382 0.6386 0.0572 0.057 Uiso 1 1 calc R
C21 C 0.3637(4) 0.7544(3) 0.07802(11) 0.0405(9) Uani 1 1 d .
C22 C 0.3852(4) 0.8266(3) 0.10376(12) 0.0390(9) Uani 1 1 d .
C23 C 0.2500 0.7500 0.05392(18) 0.0496(15) Uani 1 2 d S
H23A H 0.2535 0.6965 0.0372 0.060 Uiso 0.50 1 calc PR
H23B H 0.2465 0.8035 0.0372 0.060 Uiso 0.50 1 calc PR
N1 N 0.9755(4) 0.3459(3) 0.01900(12) 0.0637(11) Uani 1 1 d .
C24 C 1.0444(5) 0.3636(3) -0.00336(15) 0.0556(12) Uani 1 1 d .
C25 C 1.1355(5) 0.3842(5) -0.03275(16) 0.080(2) Uani 1 1 d .
H25A H 1.197(2) 0.3394(17) -0.03151(17) 0.121 Uiso 1 1 calc R
H25B H 1.1684(13) 0.443(2) -0.0278(2) 0.121 Uiso 1 1 calc R
H25C H 1.1003(14) 0.3835(5) -0.0581(9) 0.121 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'
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
S1 Cu1 I1 111.30(3) . .
S1 Cu1 Cu1 136.14(3) . 2_655
I1 Cu1 Cu1 62.58(2) . 2_655
S1 Cu1 I2 111.30(3) . .
I1 Cu1 I2 108.41(2) . .
Cu1 Cu1 I2 111.514(12) 2_655 .
S1 Cu1 I1 96.95(3) . 2_655
I1 Cu1 I1 116.67(2) . 2_655
Cu1 Cu1 I1 58.11(2) 2_655 2_655
I2 Cu1 I1 111.87(2) . 2_655
S1 Cu1 Cu2 138.27(4) . 2_655
I1 Cu1 Cu2 109.87(2) . 2_655
Cu1 Cu1 Cu2 61.72(2) 2_655 2_655
I2 Cu1 Cu2 60.33(2) . 2_655
I1 Cu1 Cu2 57.784(19) 2_655 2_655
S1 Cu1 Cu2 157.16(4) . .
I1 Cu1 Cu2 58.866(19) . .
Cu1 Cu1 Cu2 60.97(2) 2_655 .
I2 Cu1 Cu2 59.45(2) . .
I1 Cu1 Cu2 105.88(2) 2_655 .
Cu2 Cu1 Cu2 58.59(3) 2_655 .
N1 Cu2 I1 109.90(13) . .
N1 Cu2 I2 108.42(14) . .
I1 Cu2 I2 106.55(2) . .
N1 Cu2 Cu2 139.77(13) . 2_655
I1 Cu2 Cu2 110.303(15) . 2_655
I2 Cu2 Cu2 60.62(3) . 2_655
N1 Cu2 I2 102.72(13) . 2_655
I1 Cu2 I2 112.79(2) . 2_655
I2 Cu2 I2 116.30(3) . 2_655
Cu2 Cu2 I2 59.66(2) 2_655 2_655
N1 Cu2 Cu1 143.96(14) . 2_655
I1 Cu2 Cu1 60.764(19) . 2_655
I2 Cu2 Cu1 107.56(2) . 2_655
Cu2 Cu2 Cu1 61.07(2) 2_655 2_655
I2 Cu2 Cu1 58.400(18) 2_655 2_655
N1 Cu2 Cu1 151.01(13) . .
I1 Cu2 Cu1 57.614(19) . .
I2 Cu2 Cu1 58.460(19) . .
Cu2 Cu2 Cu1 60.34(2) 2_655 .
I2 Cu2 Cu1 106.26(2) 2_655 .
Cu1 Cu2 Cu1 57.30(2) 2_655 .
Cu1 I1 Cu2 63.52(2) . .
Cu1 I1 Cu1 59.311(19) . 2_655
Cu2 I1 Cu1 61.452(19) . 2_655
Cu1 I2 Cu2 62.094(19) . .
Cu1 I2 Cu2 61.266(18) . 2_655
Cu2 I2 Cu2 59.73(2) . 2_655
C5 S1 C4 101.33(18) . .
C5 S1 Cu1 105.73(15) . .
C4 S1 Cu1 109.34(13) . .
C15 O1 C1 111.9(3) . .
C3 O2 C2 112.2(3) . .
C7 O3 C6 114.4(4) . .
C22 O4 C8 111.9(3) 2_565 .
O1 C1 C2 109.4(3) . .
O2 C2 C1 113.4(4) . .
O2 C3 C4 108.2(3) . .
C3 C4 S1 110.5(3) . .
C6 C5 S1 109.8(3) . .
O3 C6 C5 110.7(3) . .
O3 C7 C8 109.5(4) . .
O4 C8 C7 108.3(3) . .
C10 C9 C10 112.4(4) 2_565 .
C11 C10 C15 117.7(3) . .
C11 C10 C9 121.0(3) . .
C15 C10 C9 121.3(3) . .
C12 C11 C10 121.1(4) . .
C13 C12 C11 120.0(4) . .
C12 C13 C14 121.1(4) . .
C13 C14 C15 118.0(4) . .
C13 C14 C16 120.4(4) . .
C15 C14 C16 121.6(3) . .
O1 C15 C10 118.4(3) . .
O1 C15 C14 119.7(3) . .
C10 C15 C14 121.8(3) . .
C14 C16 C17 114.6(3) . .
C18 C17 C22 118.1(4) . .
C18 C17 C16 120.5(4) . .
C22 C17 C16 121.4(4) . .
C19 C18 C17 120.7(4) . .
C18 C19 C20 120.2(4) . .
C19 C20 C21 120.9(4) . .
C20 C21 C22 118.1(4) . .
C20 C21 C23 120.5(4) . .
C22 C21 C23 121.3(3) . .
O4 C22 C21 118.9(4) 2_565 .
O4 C22 C17 119.6(4) 2_565 .
C21 C22 C17 121.5(4) . .
C21 C23 C21 114.3(5) . 2_565
C24 N1 Cu2 173.1(5) . .
N1 C24 C25 178.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S1 2.2973(11) .
Cu1 I1 2.6314(6) .
Cu1 Cu1 2.6652(10) 2_655
Cu1 I2 2.6899(6) .
Cu1 I1 2.7510(6) 2_655
Cu1 Cu2 2.7693(8) 2_655
Cu1 Cu2 2.7892(8) .
Cu2 N1 2.002(4) .
Cu2 I1 2.6672(7) .
Cu2 I2 2.7179(8) .
Cu2 Cu2 2.7199(13) 2_655
Cu2 I2 2.7442(7) 2_655
Cu2 Cu1 2.7693(8) 2_655
I1 Cu1 2.7510(6) 2_655
I2 Cu2 2.7442(7) 2_655
S1 C5 1.810(4) .
S1 C4 1.816(4) .
O1 C15 1.392(4) .
O1 C1 1.448(4) .
O2 C3 1.420(5) .
O2 C2 1.432(5) .
O3 C7 1.413(6) .
O3 C6 1.417(5) .
O4 C22 1.389(5) 2_565
O4 C8 1.442(5) .
C1 C2 1.502(5) .
C3 C4 1.500(5) .
C5 C6 1.526(6) .
C7 C8 1.502(6) .
C9 C10 1.515(4) 2_565
C9 C10 1.515(4) .
C10 C11 1.389(5) .
C10 C15 1.394(5) .
C11 C12 1.383(6) .
C12 C13 1.370(6) .
C13 C14 1.386(5) .
C14 C15 1.398(5) .
C14 C16 1.519(6) .
C16 C17 1.519(6) .
C17 C18 1.397(6) .
C17 C22 1.401(6) .
C18 C19 1.375(6) .
C19 C20 1.385(6) .
C20 C21 1.389(6) .
C21 C22 1.395(6) .
C21 C23 1.519(5) .
C22 O4 1.389(5) 2_565
C23 C21 1.519(5) 2_565
N1 C24 1.117(6) .
C24 C25 1.464(7) .
