#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:50:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180358 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/27/7202734.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_7202734
loop_
_publ_author_name
'Jeong, Kyung Seok'
'Kim, Sun Young'
'Oh, Youjin'
'Min, Dong Won'
'Kim, Jaheon'
'Jeong, Nakcheol'
_publ_section_title
;
 A chiral trianglular coordination complex derived from
 (S,S)-1,2-dimethoxy-di-4-(2?-carboxyl-5?-pyridyl)phenyl ethane and
 Cu(ii) by self-assembly
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              273
_journal_paper_doi               10.1039/b701121k
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C93 H97 Cu3 N9 O26'
_chemical_formula_weight         1947.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.2840(3)
_cell_length_b                   25.2840(3)
_cell_length_c                   12.1961(3)
_cell_measurement_temperature    173(2)
_cell_volume                     6752.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruekr XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44222
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.8338
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic block'
_exptl_crystal_F_000             3039
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7377
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0815P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                4598
_reflns_number_total             7377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701121k.txt
_cod_data_source_block           triangle
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7202734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 0.29098(3) 0.12580(3) 0.14758(5) 0.05481(19) Uani 1 1 d . . .
N1 N -0.0402(2) 0.18408(19) 0.1525(4) 0.0608(12) Uani 1 1 d . . .
N2 N 0.35162(17) 0.21207(19) 0.1670(3) 0.0475(9) Uani 1 1 d . . .
O1 O 0.2555(3) 0.5320(2) 0.2149(6) 0.124(3) Uani 1 1 d . . .
O2 O 0.3698(3) 0.56522(18) 0.1439(6) 0.164(4) Uani 1 1 d . . .
O3 O -0.14335(19) 0.08201(19) 0.1312(5) 0.0991(18) Uani 1 1 d . . .
O4 O -0.0982(2) 0.0254(2) 0.1202(8) 0.152(3) Uani 1 1 d . . .
O5 O 0.35695(16) 0.11292(18) 0.1977(3) 0.0568(8) Uani 1 1 d . . .
O6 O 0.45786(19) 0.1639(2) 0.2266(4) 0.0871(13) Uani 1 1 d . . .
C1 C 0.2745(4) 0.4881(2) 0.2205(7) 0.087(2) Uani 1 1 d . . .
H1A H 0.2939 0.4911 0.2933 0.105 Uiso 1 1 calc R . .
C2 C 0.2216(3) 0.4242(2) 0.2055(4) 0.0521(12) Uani 1 1 d . . .
C3 C 0.1773(3) 0.4124(2) 0.1282(4) 0.0543(13) Uani 1 1 d . . .
H3A H 0.1805 0.4449 0.0843 0.065 Uiso 1 1 calc R . .
C4 C 0.1284(2) 0.3541(2) 0.1133(4) 0.0472(11) Uani 1 1 d . . .
H4A H 0.0974 0.3474 0.0619 0.057 Uiso 1 1 calc R . .
C5 C 0.1241(2) 0.3052(2) 0.1726(4) 0.0508(12) Uani 1 1 d . . .
C6 C 0.1698(2) 0.3159(2) 0.2463(4) 0.0572(13) Uani 1 1 d . . .
H6A H 0.1683 0.2828 0.2857 0.069 Uiso 1 1 calc R . .
C7 C 0.2178(3) 0.3747(2) 0.2632(4) 0.0559(12) Uani 1 1 d . . .
H7A H 0.2487 0.3815 0.3149 0.067 Uiso 1 1 calc R . .
C8 C 0.0690(3) 0.2437(2) 0.1610(5) 0.0595(14) Uani 1 1 d . . .
C9 C 0.0719(3) 0.1901(2) 0.1523(6) 0.0769(19) Uani 1 1 d . . .
H9A H 0.1104 0.1921 0.1533 0.092 Uiso 1 1 calc R . .
C10 C 0.0197(3) 0.1349(3) 0.1423(7) 0.090(2) Uani 1 1 d . . .
H10A H 0.0216 0.0985 0.1354 0.108 Uiso 1 1 calc R . .
C11 C -0.0355(3) 0.1327(2) 0.1423(6) 0.0762(19) Uani 1 1 d . . .
C12 C 0.0106(2) 0.2371(2) 0.1595(4) 0.0507(12) Uani 1 1 d . . .
H12A H 0.0074 0.2729 0.1639 0.061 Uiso 1 1 calc R . .
C13 C -0.0971(3) 0.0750(3) 0.1301(9) 0.105(3) Uani 1 1 d . . .
C14 C 0.2215(7) 0.5297(6) 0.3086(11) 0.209(8) Uani 1 1 d . . .
H14A H 0.2075 0.5593 0.3005 0.314 Uiso 1 1 calc R . .
H14B H 0.2473 0.5398 0.3739 0.314 Uiso 1 1 calc R . .
H14C H 0.1861 0.4886 0.3162 0.314 Uiso 1 1 calc R . .
C15 C 0.3237(3) 0.5040(2) 0.1263(7) 0.089(3) Uani 1 1 d . . .
H15A H 0.3041 0.5009 0.0536 0.107 Uiso 1 1 calc R . .
C16 C 0.3462(2) 0.4612(2) 0.1289(4) 0.0602(15) Uani 1 1 d . . .
C17 C 0.3189(2) 0.4098(2) 0.0635(4) 0.0536(13) Uani 1 1 d . . .
H17A H 0.2890 0.4049 0.0112 0.064 Uiso 1 1 calc R . .
C18 C 0.3354(2) 0.3651(2) 0.0743(4) 0.0492(11) Uani 1 1 d . . .
H18A H 0.3160 0.3299 0.0291 0.059 Uiso 1 1 calc R . .
C19 C 0.37953(19) 0.3704(2) 0.1498(3) 0.0450(11) Uani 1 1 d . . .
C20 C 0.40863(19) 0.4248(2) 0.2103(4) 0.0507(12) Uani 1 1 d . . .
H20A H 0.4409 0.4315 0.2586 0.061 Uiso 1 1 calc R . .
C21 C 0.3919(2) 0.4682(2) 0.2019(4) 0.0534(13) Uani 1 1 d . . .
H21A H 0.4117 0.5038 0.2463 0.064 Uiso 1 1 calc R . .
C22 C 0.3917(2) 0.3210(2) 0.1668(3) 0.0476(11) Uani 1 1 d . . .
C23 C 0.4478(2) 0.3281(3) 0.1985(4) 0.0563(13) Uani 1 1 d . . .
H23A H 0.4815 0.3679 0.2105 0.068 Uiso 1 1 calc R . .
C24 C 0.4550(2) 0.2775(3) 0.2127(4) 0.0625(14) Uani 1 1 d . . .
H24A H 0.4936 0.2827 0.2328 0.075 Uiso 1 1 calc R . .
C25 C 0.4070(2) 0.2213(3) 0.1977(4) 0.0542(12) Uani 1 1 d . . .
C26 C 0.3446(2) 0.2604(2) 0.1548(4) 0.0483(11) Uani 1 1 d . . .
H26A H 0.3051 0.2534 0.1367 0.058 Uiso 1 1 calc R . .
C27 C 0.4086(2) 0.1617(3) 0.2098(4) 0.0592(13) Uani 1 1 d . . .
C28 C 0.3832(4) 0.6033(4) 0.0685(8) 0.134(4) Uani 1 1 d . . .
H28A H 0.4147 0.6436 0.0942 0.161 Uiso 1 1 calc R . .
H28B H 0.3468 0.6050 0.0469 0.161 Uiso 1 1 calc R . .
H28C H 0.3987 0.5912 0.0054 0.161 Uiso 1 1 calc R . .
O1S O 0.3212(2) 0.12626(17) -0.0235(3) 0.0762(12) Uani 1 1 d . . .
N1S N 0.3332(4) 0.0852(2) -0.1793(4) 0.097(2) Uani 1 1 d . . .
C1S C 0.2980(4) 0.0879(3) -0.0977(5) 0.092(2) Uani 1 1 d . . .
H1SA H 0.2553 0.0600 -0.0974 0.110 Uiso 1 1 calc R . .
C2S C 0.3970(5) 0.1289(4) -0.1894(7) 0.106(3) Uani 1 1 d . . .
H2SA H 0.4102 0.1566 -0.1263 0.127 Uiso 1 1 calc R . .
H2SB H 0.4041 0.1524 -0.2570 0.127 Uiso 1 1 calc R . .
H2SC H 0.4203 0.1074 -0.1917 0.127 Uiso 1 1 calc R . .
C3S C 0.3035(5) 0.0407(3) -0.2656(5) 0.124(4) Uani 1 1 d . . .
H3SA H 0.2598 0.0160 -0.2497 0.149 Uiso 1 1 calc R . .
H3SB H 0.3214 0.0142 -0.2697 0.149 Uiso 1 1 calc R . .
H3SC H 0.3093 0.0618 -0.3357 0.149 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'
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
_geom_angle_publ_flag
O3 Cu1 O5 167.4(2) 3 . ?
O3 Cu1 N2 92.34(17) 3 . ?
O5 Cu1 N2 83.64(17) . . ?
O3 Cu1 N1 83.89(18) 3 3 ?
O5 Cu1 N1 98.10(17) . 3 ?
N2 Cu1 N1 170.13(16) . 3 ?
O3 Cu1 O1S 103.5(2) 3 . ?
O5 Cu1 O1S 88.56(15) . . ?
N2 Cu1 O1S 91.83(15) . . ?
N1 Cu1 O1S 97.92(17) 3 . ?
C12 N1 C11 118.1(5) . . ?
C12 N1 Cu1 129.9(3) . 2 ?
C11 N1 Cu1 111.9(4) . 2 ?
C26 N2 C25 118.4(4) . . ?
C26 N2 Cu1 128.5(3) . . ?
C25 N2 Cu1 113.1(3) . . ?
C14 O1 C1 111.5(7) . . ?
C28 O2 C15 119.3(6) . . ?
C13 O3 Cu1 115.3(4) . 2 ?
C27 O5 Cu1 114.9(3) . . ?
O1 C1 C2 111.6(5) . . ?
O1 C1 C15 107.2(6) . . ?
C2 C1 C15 110.3(5) . . ?
C3 C2 C7 117.9(5) . . ?
C3 C2 C1 120.3(4) . . ?
C7 C2 C1 121.7(4) . . ?
C2 C3 C4 121.2(4) . . ?
C3 C4 C5 120.7(4) . . ?
C6 C5 C4 118.7(5) . . ?
C6 C5 C8 121.3(4) . . ?
C4 C5 C8 119.8(5) . . ?
C5 C6 C7 120.3(4) . . ?
C6 C7 C2 121.1(5) . . ?
C9 C8 C12 116.5(5) . . ?
C9 C8 C5 123.1(5) . . ?
C12 C8 C5 120.4(4) . . ?
C10 C9 C8 120.4(6) . . ?
C9 C10 C11 119.1(5) . . ?
N1 C11 C10 122.1(6) . . ?
N1 C11 C13 112.7(5) . . ?
C10 C11 C13 125.1(5) . . ?
N1 C12 C8 123.7(4) . . ?
O4 C13 O3 125.7(6) . . ?
O4 C13 C11 118.1(6) . . ?
O3 C13 C11 116.2(5) . . ?
O2 C15 C16 113.3(6) . . ?
O2 C15 C1 106.3(7) . . ?
C16 C15 C1 110.1(5) . . ?
C17 C16 C21 118.6(5) . . ?
C17 C16 C15 119.4(4) . . ?
C21 C16 C15 121.8(5) . . ?
C16 C17 C18 119.9(4) . . ?
C17 C18 C19 122.2(4) . . ?
C18 C19 C20 116.2(5) . . ?
C18 C19 C22 121.2(4) . . ?
C20 C19 C22 122.6(4) . . ?
C21 C20 C19 121.9(4) . . ?
C20 C21 C16 121.0(5) . . ?
C23 C22 C26 115.1(5) . . ?
C23 C22 C19 124.9(5) . . ?
C26 C22 C19 120.0(4) . . ?
C24 C23 C22 120.6(5) . . ?
C25 C24 C23 119.6(5) . . ?
C24 C25 N2 122.0(5) . . ?
C24 C25 C27 125.0(5) . . ?
N2 C25 C27 113.0(5) . . ?
N2 C26 C22 124.3(4) . . ?
O6 C27 O5 125.6(6) . . ?
O6 C27 C25 119.6(5) . . ?
O5 C27 C25 114.8(4) . . ?
C1S O1S Cu1 131.0(5) . . ?
C1S N1S C2S 122.5(6) . . ?
C1S N1S C3S 118.3(8) . . ?
C2S N1S C3S 118.9(8) . . ?
O1S C1S N1S 120.6(8) . . ?
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 O3 1.930(4) 3 ?
Cu1 O5 1.951(3) . ?
Cu1 N2 1.955(4) . ?
Cu1 N1 1.971(5) 3 ?
Cu1 O1S 2.220(4) . ?
N1 C12 1.315(7) . ?
N1 C11 1.368(6) . ?
N1 Cu1 1.971(5) 2 ?
N2 C26 1.328(6) . ?
N2 C25 1.352(6) . ?
O1 C14 1.414(16) . ?
O1 C1 1.414(7) . ?
O2 C28 1.249(10) . ?
O2 C15 1.413(6) . ?
O3 C13 1.266(8) . ?
O3 Cu1 1.930(4) 2 ?
O4 C13 1.247(8) . ?
O5 C27 1.280(6) . ?
O6 C27 1.236(6) . ?
C1 C2 1.507(8) . ?
C1 C15 1.591(12) . ?
C2 C3 1.377(7) . ?
C2 C7 1.397(7) . ?
C3 C4 1.384(7) . ?
C4 C5 1.388(6) . ?
C5 C6 1.381(7) . ?
C5 C8 1.487(7) . ?
C6 C7 1.387(8) . ?
C8 C9 1.398(7) . ?
C8 C12 1.402(7) . ?
C9 C10 1.365(9) . ?
C10 C11 1.368(9) . ?
C11 C13 1.518(9) . ?
C15 C16 1.454(10) . ?
C16 C17 1.381(7) . ?
C16 C21 1.398(7) . ?
C17 C18 1.390(7) . ?
C18 C19 1.401(6) . ?
C19 C20 1.402(7) . ?
C19 C22 1.443(7) . ?
C20 C21 1.363(7) . ?
C22 C23 1.394(7) . ?
C22 C26 1.400(7) . ?
C23 C24 1.389(8) . ?
C24 C25 1.343(8) . ?
C25 C27 1.534(8) . ?
O1S C1S 1.239(7) . ?
N1S C1S 1.358(10) . ?
N1S C2S 1.433(11) . ?
N1S C3S 1.446(8) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.153 155.5 37.9
2 0.667 0.333 0.180 152.0 37.8
3 0.000 0.000 0.227 8.8 -0.1
4 0.333 0.667 0.513 155.8 37.8
5 0.667 0.333 0.560 8.4 -0.1
6 0.333 0.667 0.893 7.8 -0.1
