#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:49:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180450 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/19/7211959.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_7211959
loop_
_publ_author_name
'Takamizawa, Satoshi'
'Akatsuka, Takamasa'
'Miyake, Ryosuke'
_publ_section_title
;
 Switch of channel geometry by 1D component slide responding to slight
 structural stimuli of adsorbed guest
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              82
_journal_paper_doi               10.1039/b917263g
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C32 H24 Cu2 N2 O8'
_chemical_formula_weight         691.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.339(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.998(16)
_cell_length_b                   9.697(8)
_cell_length_c                   18.903(17)
_cell_measurement_temperature    298
_cell_volume                     3272(5)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 8.366
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9009
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.9735
_exptl_absorpt_correction_T_min  0.7037
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2903
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0688
_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)+(0.1047P)²+3.1363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                2047
_reflns_number_total             2903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917263g.txt
_cod_data_source_block           60724a1_1b_298K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7211959
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.1293(3) 0.7287(6) 0.2120(3) 0.0478(14) Uani 1 1 d U
C2 C 0.2037(2) 0.7286(4) 0.1883(3) 0.0548(15) Uani 1 1 d GU
C3 C 0.2296(3) 0.8472(4) 0.1581(3) 0.085(2) Uani 1 1 d GU
H3 H 0.2016 0.9279 0.1566 0.102 Uiso 1 1 calc R
C4 C 0.2975(3) 0.8450(5) 0.1303(3) 0.110(3) Uani 1 1 d GU
H4 H 0.3148 0.9244 0.1101 0.132 Uiso 1 1 calc R
C5 C 0.3394(2) 0.7244(6) 0.1327(3) 0.100(2) Uani 1 1 d GU
H5 H 0.3848 0.7229 0.1141 0.121 Uiso 1 1 calc R
C6 C 0.3135(2) 0.6058(5) 0.1628(3) 0.085(2) Uani 1 1 d GU
H6 H 0.3416 0.5251 0.1644 0.102 Uiso 1 1 calc R
C7 C 0.2457(3) 0.6080(4) 0.1907(3) 0.0645(17) Uani 1 1 d GU
H7 H 0.2283 0.5286 0.2108 0.077 Uiso 1 1 calc R
C8 C 0.0584(4) 0.7211(6) 0.3788(4) 0.0530(15) Uani 1 1 d U
C9 C 0.0979(3) 0.7173(5) 0.4518(2) 0.0607(16) Uani 1 1 d GU
C10 C 0.1014(3) 0.5934(4) 0.4890(3) 0.0731(19) Uani 1 1 d GU
H10 H 0.0767 0.5160 0.4688 0.088 Uiso 1 1 calc R
C11 C 0.1419(3) 0.5852(5) 0.5567(3) 0.094(2) Uani 1 1 d GU
H11 H 0.1442 0.5023 0.5816 0.113 Uiso 1 1 calc R
C12 C 0.1788(3) 0.7009(7) 0.5870(2) 0.099(2) Uani 1 1 d GU
H12 H 0.2059 0.6954 0.6322 0.118 Uiso 1 1 calc R
C13 C 0.1754(3) 0.8247(6) 0.5497(3) 0.104(3) Uani 1 1 d GU
H13 H 0.2001 0.9021 0.5700 0.125 Uiso 1 1 calc R
C14 C 0.1349(3) 0.8330(4) 0.4821(3) 0.087(2) Uani 1 1 d GU
H14 H 0.1326 0.9158 0.4572 0.105 Uiso 1 1 calc R
C15 C 0.0317(3) 0.2978(5) 0.2037(3) 0.0500(15) Uani 1 1 d U
H15 H 0.0547 0.3439 0.1692 0.060 Uiso 1 1 calc R
C16 C 0.0324(3) 0.1561(6) 0.2037(4) 0.0531(15) Uani 1 1 d U
H16 H 0.0566 0.1103 0.1700 0.064 Uiso 1 1 calc R
Cu1 Cu 0.0000 0.85959(8) 0.2500 0.0462(4) Uani 1 2 d SU
Cu2 Cu 0.0000 0.59227(8) 0.2500 0.0440(4) Uani 1 2 d SU
N1 N 0.0000 0.3715(6) 0.2500 0.0428(16) Uani 1 2 d SU
N2 N 0.0000 0.0826(6) 0.2500 0.0450(16) Uani 1 2 d SU
O1 O 0.0962(2) 0.8429(4) 0.2140(2) 0.0571(11) Uani 1 1 d U
O2 O 0.1030(2) 0.6154(4) 0.2287(2) 0.0547(11) Uani 1 1 d U
O3 O 0.0353(3) 0.6095(4) 0.3508(2) 0.0576(11) Uani 1 1 d U
O4 O 0.0514(3) 0.8364(4) 0.3475(2) 0.0605(12) Uani 1 1 d U
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
O2 C1 O1 124.6(6) . .
O2 C1 C2 117.8(5) . .
O1 C1 C2 117.6(5) . .
C3 C2 C7 120.0 . .
C3 C2 C1 119.5(3) . .
C7 C2 C1 120.3(3) . .
C2 C3 C4 120.0 . .
C3 C4 C5 120.0 . .
C6 C5 C4 120.0 . .
C7 C6 C5 120.0 . .
C6 C7 C2 120.0 . .
O3 C8 O4 124.0(6) . .
O3 C8 C9 118.0(5) . .
O4 C8 C9 118.0(5) . .
C10 C9 C14 120.0 . .
C10 C9 C8 118.8(4) . .
C14 C9 C8 121.1(4) . .
C11 C10 C9 120.0 . .
C10 C11 C12 120.0 . .
C13 C12 C11 120.0 . .
C12 C13 C14 120.0 . .
C13 C14 C9 120.0 . .
N1 C15 C16 123.2(6) . .
N2 C16 C15 122.4(6) . .
O1 Cu1 O1 170.5(2) 2 .
O1 Cu1 O4 89.8(2) 2 .
O1 Cu1 O4 89.1(2) . .
O1 Cu1 O4 89.1(2) 2 2
O1 Cu1 O4 89.8(2) . 2
O4 Cu1 O4 166.9(2) . 2
O1 Cu1 N2 94.77(11) 2 1_565
O1 Cu1 N2 94.77(11) . 1_565
O4 Cu1 N2 96.56(12) . 1_565
O4 Cu1 N2 96.56(12) 2 1_565
O1 Cu1 Cu2 85.23(11) 2 .
O1 Cu1 Cu2 85.23(11) . .
O4 Cu1 Cu2 83.44(12) . .
O4 Cu1 Cu2 83.44(12) 2 .
N2 Cu1 Cu2 180.000(1) 1_565 .
O3 Cu2 O3 170.1(2) . 2
O3 Cu2 O2 89.34(19) . 2
O3 Cu2 O2 89.53(19) 2 2
O3 Cu2 O2 89.53(19) . .
O3 Cu2 O2 89.34(19) 2 .
O2 Cu2 O2 166.9(2) 2 .
O3 Cu2 N1 94.94(12) . .
O3 Cu2 N1 94.94(12) 2 .
O2 Cu2 N1 96.57(11) 2 .
O2 Cu2 N1 96.57(11) . .
O3 Cu2 Cu1 85.06(12) . .
O3 Cu2 Cu1 85.06(12) 2 .
O2 Cu2 Cu1 83.43(11) 2 .
O2 Cu2 Cu1 83.43(11) . .
N1 Cu2 Cu1 180.000(1) . .
C15 N1 C15 114.2(6) 2 .
C15 N1 Cu2 122.9(3) 2 .
C15 N1 Cu2 122.9(3) . .
C16 N2 C16 114.7(7) 2 .
C16 N2 Cu1 122.7(3) 2 1_545
C16 N2 Cu1 122.7(3) . 1_545
C1 O1 Cu1 121.9(4) . .
C1 O2 Cu2 123.3(4) . .
C8 O3 Cu2 122.6(4) . .
C8 O4 Cu1 123.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.252(7) .
C1 O1 1.261(7) .
C1 C2 1.466(7) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C8 O3 1.252(7) .
C8 O4 1.265(7) .
C8 C9 1.469(7) .
C9 C10 1.3900 .
C9 C14 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C15 N1 1.315(6) .
C15 C16 1.374(8) .
C16 N2 1.321(7) .
Cu1 O1 1.946(4) 2
Cu1 O1 1.946(4) .
Cu1 O4 1.966(5) .
Cu1 O4 1.966(5) 2
Cu1 N2 2.163(6) 1_565
Cu1 Cu2 2.592(2) .
Cu2 O3 1.938(5) .
Cu2 O3 1.938(5) 2
Cu2 O2 1.960(4) 2
Cu2 O2 1.960(4) .
Cu2 N1 2.141(6) .
N1 C15 1.315(6) 2
N2 C16 1.321(7) 2
N2 Cu1 2.163(6) 1_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 169.3(5) . .
O1 C1 C2 C3 -10.6(7) . .
O2 C1 C2 C7 -5.5(8) . .
O1 C1 C2 C7 174.6(5) . .
C7 C2 C3 C4 0.0 . .
C1 C2 C3 C4 -174.9(5) . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C4 C5 C6 C7 0.0 . .
C5 C6 C7 C2 0.0 . .
C3 C2 C7 C6 0.0 . .
C1 C2 C7 C6 174.8(5) . .
O3 C8 C9 C10 -6.4(7) . .
O4 C8 C9 C10 175.3(4) . .
O3 C8 C9 C14 170.1(5) . .
O4 C8 C9 C14 -8.2(7) . .
C14 C9 C10 C11 0.0 . .
C8 C9 C10 C11 176.5(5) . .
C9 C10 C11 C12 0.0 . .
C10 C11 C12 C13 0.0 . .
C11 C12 C13 C14 0.0 . .
C12 C13 C14 C9 0.0 . .
C10 C9 C14 C13 0.0 . .
C8 C9 C14 C13 -176.4(5) . .
N1 C15 C16 N2 1.2(9) . .
O1 Cu1 Cu2 O3 -81.4(2) 2 .
O1 Cu1 Cu2 O3 98.6(2) . .
O4 Cu1 Cu2 O3 8.97(18) . .
O4 Cu1 Cu2 O3 -171.03(18) 2 .
N2 Cu1 Cu2 O3 160(97) 1_565 .
O1 Cu1 Cu2 O3 98.6(2) 2 2
O1 Cu1 Cu2 O3 -81.4(2) . 2
O4 Cu1 Cu2 O3 -171.03(18) . 2
O4 Cu1 Cu2 O3 8.97(18) 2 2
N2 Cu1 Cu2 O3 -20(42) 1_565 2
O1 Cu1 Cu2 O2 8.54(18) 2 2
O1 Cu1 Cu2 O2 -171.46(18) . 2
O4 Cu1 Cu2 O2 98.87(19) . 2
O4 Cu1 Cu2 O2 -81.13(19) 2 2
N2 Cu1 Cu2 O2 -110(100) 1_565 2
O1 Cu1 Cu2 O2 -171.46(18) 2 .
O1 Cu1 Cu2 O2 8.54(18) . .
O4 Cu1 Cu2 O2 -81.13(19) . .
O4 Cu1 Cu2 O2 98.87(19) 2 .
N2 Cu1 Cu2 O2 70(43) 1_565 .
O1 Cu1 Cu2 N1 20(100) 2 .
O1 Cu1 Cu2 N1 -160(100) . .
O4 Cu1 Cu2 N1 111(100) . .
O4 Cu1 Cu2 N1 -69(100) 2 .
N2 Cu1 Cu2 N1 0(58) 1_565 .
C16 C15 N1 C15 -0.6(4) . 2
C16 C15 N1 Cu2 179.4(4) . .
O3 Cu2 N1 C15 49.8(4) . 2
O3 Cu2 N1 C15 -130.2(4) 2 2
O2 Cu2 N1 C15 -40.1(4) 2 2
O2 Cu2 N1 C15 139.9(4) . 2
Cu1 Cu2 N1 C15 -52(100) . 2
O3 Cu2 N1 C15 -130.2(4) . .
O3 Cu2 N1 C15 49.8(4) 2 .
O2 Cu2 N1 C15 139.9(4) 2 .
O2 Cu2 N1 C15 -40.1(4) . .
Cu1 Cu2 N1 C15 128(100) . .
C15 C16 N2 C16 -0.6(4) . 2
C15 C16 N2 Cu1 179.4(4) . 1_545
O2 C1 O1 Cu1 4.0(9) . .
C2 C1 O1 Cu1 -176.1(4) . .
O1 Cu1 O1 C1 -9.3(5) 2 .
O4 Cu1 O1 C1 74.1(5) . .
O4 Cu1 O1 C1 -92.8(5) 2 .
N2 Cu1 O1 C1 170.7(5) 1_565 .
Cu2 Cu1 O1 C1 -9.3(5) . .
O1 C1 O2 Cu2 7.8(9) . .
C2 C1 O2 Cu2 -172.1(4) . .
O3 Cu2 O2 C1 -96.2(5) . .
O3 Cu2 O2 C1 74.0(5) 2 .
O2 Cu2 O2 C1 -11.1(5) 2 .
N1 Cu2 O2 C1 168.9(5) . .
Cu1 Cu2 O2 C1 -11.1(5) . .
O4 C8 O3 Cu2 10.4(9) . .
C9 C8 O3 Cu2 -167.8(4) . .
O3 Cu2 O3 C8 -12.8(5) 2 .
O2 Cu2 O3 C8 -96.3(5) 2 .
O2 Cu2 O3 C8 70.6(5) . .
N1 Cu2 O3 C8 167.2(5) . .
Cu1 Cu2 O3 C8 -12.8(5) . .
O3 C8 O4 Cu1 2.0(9) . .
C9 C8 O4 Cu1 -179.9(4) . .
O1 Cu1 O4 C8 76.5(5) 2 .
O1 Cu1 O4 C8 -94.0(5) . .
O4 Cu1 O4 C8 -8.7(5) 2 .
N2 Cu1 O4 C8 171.3(5) 1_565 .
Cu2 Cu1 O4 C8 -8.7(5) . .
