#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:32:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180226 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/12/7111250.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111250
loop_
_publ_author_name
'Du, Miao'
'Bu, Xian-He'
'Guo, Ya-Mei'
'Ribas, Joan'
'Diaz, Carmen'
_publ_section_title
;
 Proton-controlled inter-conversion between an achiral discrete molecular
 square and a chiral interpenetrated double-chain architecture
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2550
_journal_paper_doi               10.1039/b207294g
_journal_year                    2002
_chemical_formula_sum            'C48 H88 Cl4 Cu4 N8 O34'
_chemical_formula_weight         1717.24
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4001(10)
_cell_length_b                   13.4001(10)
_cell_length_c                   34.747(4)
_cell_measurement_reflns_used    6502
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.63
_cell_volume                     6239.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.820
_diffrn_measured_fraction_theta_max 0.820
_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  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            6541
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  0.7374
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2265
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1843
_refine_ls_R_factor_gt           0.1390
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.074
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3252
_refine_ls_wR_factor_ref         0.3578
_reflns_number_gt                1449
_reflns_number_total             2265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207294gsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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_cell_volume        6239.2(10)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7111250
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.67310(11) 0.57566(11) 0.11651(5) 0.0482(7) Uani 1 1 d .
Cl1 Cl 0.0000 0.2500 0.0235(3) 0.116(3) Uani 1 2 d SD
Cl2 Cl 0.5000 0.2500 0.0578(3) 0.101(2) Uani 1 2 d SD
O1 O 0.5284(8) 0.5833(9) 0.1103(3) 0.069(3) Uani 1 1 d .
O2 O 0.3829(9) 0.5903(9) 0.0820(3) 0.076(3) Uani 1 1 d .
N1 N 0.8033(13) 0.4964(13) 0.1287(5) 0.112(7) Uani 1 1 d D
N2 N 0.7080(8) 0.5863(10) 0.0601(4) 0.074(4) Uani 1 1 d D
C11 C 0.8190(18) 0.4100(12) 0.1070(7) 0.166(18) Uani 1 1 d D
H11A H 0.8038 0.3505 0.1218 0.200 Uiso 1 1 calc R
H11B H 0.8872 0.4062 0.0978 0.200 Uiso 1 1 calc R
C12 C 0.747(2) 0.424(2) 0.0746(8) 0.18(19) Uani 1 1 d D
H12A H 0.6836 0.4184 0.0879 0.218 Uiso 1 1 calc R
H12B H 0.7540 0.3611 0.0610 0.218 Uiso 1 1 calc R
C13 C 0.721(3) 0.4937(14) 0.0424(8) 0.174(17) Uani 1 1 d D
H13A H 0.7748 0.4965 0.0237 0.209 Uiso 1 1 calc R
H13B H 0.6605 0.4726 0.0296 0.209 Uiso 1 1 calc R
C21 C 0.881(3) 0.5639(17) 0.1218(8) 0.27(3) Uani 1 1 d D
H21A H 0.9438 0.5273 0.1230 0.324 Uiso 1 1 calc R
H21B H 0.8820 0.6122 0.1426 0.324 Uiso 1 1 calc R
C22 C 0.8790(14) 0.620(2) 0.0844(7) 0.144(11) Uani 1 1 d D
H22A H 0.9183 0.5806 0.0666 0.173 Uiso 1 1 calc R
H22B H 0.9170 0.6805 0.0890 0.173 Uiso 1 1 calc R
C23 C 0.7888(15) 0.6528(17) 0.0620(9) 0.141(11) Uani 1 1 d D
H23A H 0.7650 0.7148 0.0730 0.169 Uiso 1 1 calc R
H23B H 0.8099 0.6671 0.0358 0.169 Uiso 1 1 calc R
C41 C 0.6247(9) 0.6318(15) 0.0426(6) 0.105(7) Uani 1 1 d D
H41A H 0.6407 0.6377 0.0155 0.126 Uiso 1 1 calc R
H41B H 0.6217 0.6993 0.0526 0.126 Uiso 1 1 calc R
C42 C 0.5206(10) 0.5914(15) 0.0446(5) 0.110(8) Uani 1 1 d D
H42A H 0.4782 0.6323 0.0284 0.132 Uiso 1 1 calc R
H42B H 0.5207 0.5245 0.0339 0.132 Uiso 1 1 calc R
C43 C 0.4755(9) 0.5872(11) 0.0839(5) 0.061(4) Uani 1 1 d D
C31 C 0.7997(15) 0.4616(13) 0.1669(6) 0.134(11) Uani 1 1 d D
H31A H 0.8202 0.5166 0.1832 0.161 Uiso 1 1 calc R
H31B H 0.8507 0.4106 0.1692 0.161 Uiso 1 1 calc R
C32 C 0.7059(19) 0.419(2) 0.1843(8) 0.181(16) Uani 1 1 d D
H32A H 0.6490 0.4578 0.1755 0.218 Uiso 1 1 calc R
H32B H 0.6971 0.3511 0.1754 0.218 Uiso 1 1 calc R
C33 C 0.709(6) 0.420(10) 0.2275(8) 0.110 Uiso 1 1 d PD
O3 O 0.636(2) 0.453(3) 0.2434(9) 0.151 Uiso 1 1 d PD
O4 O 0.777(2) 0.376(3) 0.2423(10) 0.156 Uiso 1 1 d PD
O11 O 0.0000 0.2500 0.0649(7) 0.200 Uiso 1 2 d SD
O12 O -0.012(4) 0.3576(15) 0.0211(16) 0.135 Uiso 0.37 1 d PD
O13 O 0.099(2) 0.286(4) 0.0161(17) 0.149 Uiso 0.37 1 d PD
O21 O 0.5000 0.2500 0.0990(6) 0.205(16) Uiso 1 2 d SD
O22 O 0.403(2) 0.249(3) 0.0401(13) 0.125 Uiso 0.37 1 d PD
O23 O 0.491(4) 0.3546(18) 0.0478(18) 0.144(16) Uiso 0.37 1 d PD
O5 O 0.663(2) 0.430(3) 0.1171(12) 0.120(11) Uiso 0.50 1 d P
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'
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'
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 Cu1 O1 89.4(5) 12_766 .
O2 Cu1 O5 112.0(12) 12_766 .
O1 Cu1 O5 89.2(10) . .
O2 Cu1 N2 151.9(5) 12_766 .
O1 Cu1 N2 96.9(5) . .
O5 Cu1 N2 95.5(12) . .
O2 Cu1 N1 95.2(6) 12_766 .
O1 Cu1 N1 151.5(6) . .
O5 Cu1 N1 63.0(11) . .
N2 Cu1 N1 92.2(6) . .
O13 Cl1 O13 159(5) . 6_454
O13 Cl1 O11 100(2) . .
O13 Cl1 O11 100(2) 6_454 .
O13 Cl1 O12 76(3) . .
O13 Cl1 O12 103(3) 6_454 .
O11 Cl1 O12 93(2) . .
O13 Cl1 O12 103(3) . 6_454
O13 Cl1 O12 76(3) 6_454 6_454
O11 Cl1 O12 93(2) . 6_454
O12 Cl1 O12 173(4) . 6_454
O21 Cl2 O22 115(2) . .
O21 Cl2 O22 115(2) . 6_554
O22 Cl2 O22 130(4) . 6_554
O21 Cl2 O23 104(2) . .
O22 Cl2 O23 81(2) . .
O22 Cl2 O23 88(3) 6_554 .
O21 Cl2 O23 104(2) . 6_554
O22 Cl2 O23 88(3) . 6_554
O22 Cl2 O23 81(2) 6_554 6_554
O23 Cl2 O23 152(5) . 6_554
C43 O1 Cu1 134.0(10) . .
C43 O2 Cu1 109.9(10) . 15_565
C11 N1 C21 109.3(19) . .
C11 N1 C31 103.8(19) . .
C21 N1 C31 113.6(19) . .
C11 N1 Cu1 116.0(14) . .
C21 N1 Cu1 106(2) . .
C31 N1 Cu1 109.3(12) . .
C13 N2 C23 119(2) . .
C13 N2 C41 107(2) . .
C23 N2 C41 110.8(15) . .
C13 N2 Cu1 113.2(14) . .
C23 N2 Cu1 100.4(15) . .
C41 N2 Cu1 105.4(10) . .
N1 C11 C12 101.9(17) . .
C11 C12 C13 142(3) . .
C11 C12 O5 78.3(19) . .
C13 C12 O5 115(3) . .
N2 C13 C12 105(2) . .
N1 C21 C22 117(2) . .
C21 C22 C23 128(2) . .
N2 C23 C22 117.3(17) . .
N2 C41 C42 124.1(14) . .
C43 C42 C41 115.7(14) . .
O1 C43 O2 130.7(15) . .
O1 C43 C42 118.5(12) . .
O2 C43 C42 110.8(14) . .
N1 C31 C32 122(2) . .
C33 C32 C31 112(5) . .
O4 C33 O3 127(2) . .
O4 C33 C32 116.2(15) . .
O3 C33 C32 116.3(14) . .
C12 O5 Cu1 89.8(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.955(11) 12_766
Cu1 O1 1.954(11) .
Cu1 O5 1.95(3) .
Cu1 N2 2.019(14) .
Cu1 N1 2.086(16) .
Cl1 O13 1.438(19) .
Cl1 O13 1.438(19) 6_454
Cl1 O11 1.44(2) .
Cl1 O12 1.453(19) .
Cl1 O12 1.453(19) 6_454
Cl2 O21 1.433(19) .
Cl2 O22 1.443(19) .
Cl2 O22 1.443(19) 6_554
Cl2 O23 1.448(19) .
Cl2 O23 1.448(19) 6_554
O1 C43 1.162(18) .
O2 C43 1.244(17) .
O2 Cu1 1.955(11) 15_565
N1 C11 1.396(10) .
N1 C21 1.403(10) .
N1 C31 1.408(10) .
N2 C13 1.396(10) .
N2 C23 1.403(10) .
N2 C41 1.411(9) .
C11 C12 1.494(10) .
C12 C13 1.500(10) .
C21 C22 1.501(10) .
C22 C23 1.504(10) .
C41 C42 1.498(10) .
C42 C43 1.493(10) .
C31 C32 1.506(10) .
C32 C33 1.501(11) .
C33 O4 1.202(12) .
C33 O3 1.201(11) .
