#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:28:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180395 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/64/7206403.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_7206403
loop_
_publ_author_name
'Wu, Jin-Ji'
'Xue, Wei'
'Cao, Man-Li'
'Qiao, Zheng-Ping'
'Ye, Bao-Hui'
_publ_section_title
;
 Temperature-dependent supramolecular isomers of a tetranuclear
 macrocycle and a zigzag chain based on dicopper building blocks
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5495
_journal_paper_doi               10.1039/c1ce05370a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C34 H32 Cu4 N10 O13'
_chemical_formula_weight         1042.86
_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           SHELXL-97
_cell_angle_alpha                94.8230(10)
_cell_angle_beta                 110.5320(10)
_cell_angle_gamma                118.4430(10)
_cell_formula_units_Z            1
_cell_length_a                   9.9590(5)
_cell_length_b                   10.0093(5)
_cell_length_c                   11.8264(6)
_cell_measurement_reflns_used    3598
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.93
_cell_volume                     924.49(8)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7732
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    2.353
_exptl_absorpt_correction_T_max  0.6505
_exptl_absorpt_correction_T_min  0.4529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0416P)²+0.4484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                3333
_reflns_number_total             3598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05370a.txt
_cod_data_source_block           1
_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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206403
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
Cu1 Cu 0.23751(3) 1.09861(3) 0.31835(2) 0.01932(8) Uani 1 1 d .
Cu2 Cu 0.56490(3) 1.20962(3) 0.28799(2) 0.02218(9) Uani 1 1 d .
O6 O 0.22444(18) 1.22731(18) 0.20228(14) 0.0297(3) Uani 1 1 d .
N4 N 0.2862(2) 0.85671(19) 0.60185(15) 0.0196(3) Uani 1 1 d .
O3 O 0.42614(17) 1.00142(17) 0.14285(13) 0.0254(3) Uani 1 1 d .
O5 O 0.4639(2) 1.3070(2) 0.18104(15) 0.0329(4) Uani 1 1 d .
C14 C 0.2765(2) 0.8942(2) 0.12109(18) 0.0210(4) Uani 1 1 d .
O2 O 0.47938(16) 1.23935(16) 0.40899(12) 0.0208(3) Uani 1 1 d .
H2B H 0.5144 1.2195 0.4781 0.031 Uiso 1 1 d R
O1 O 0.49026(16) 1.08894(16) 0.59497(13) 0.0249(3) Uani 1 1 d .
O4 O 0.19069(17) 0.90532(17) 0.17259(13) 0.0258(3) Uani 1 1 d .
N1 N -0.0164(2) 0.9854(2) 0.25731(15) 0.0213(3) Uani 1 1 d .
N5 N 0.2002(2) 0.63008(19) 0.70935(15) 0.0206(3) Uani 1 1 d .
N2 N 0.2132(2) 0.98045(19) 0.44965(15) 0.0188(3) Uani 1 1 d .
N3 N -0.0009(2) 0.78258(19) 0.49352(15) 0.0211(3) Uani 1 1 d .
C13 C 0.1648(3) 0.5157(2) 0.76574(18) 0.0236(4) Uani 1 1 d .
H13A H 0.2537 0.5021 0.8143 0.028 Uiso 1 1 calc R
C1 C -0.1261(3) 0.9967(3) 0.15976(19) 0.0270(4) Uani 1 1 d .
H1A H -0.0842 1.0610 0.1106 0.032 Uiso 1 1 calc R
C16 C 0.3268(3) 1.2994(2) 0.1579(2) 0.0252(4) Uani 1 1 d .
C8 C 0.1220(2) 0.7701(2) 0.57464(17) 0.0192(4) Uani 1 1 d .
C6 C 0.0529(2) 0.8837(2) 0.42909(17) 0.0186(4) Uani 1 1 d .
C9 C 0.0723(2) 0.6459(2) 0.63848(17) 0.0202(4) Uani 1 1 d .
C7 C 0.3397(2) 0.9825(2) 0.55154(17) 0.0191(4) Uani 1 1 d .
C2 C -0.2987(3) 0.9177(3) 0.1279(2) 0.0287(4) Uani 1 1 d .
H2A H -0.3733 0.9303 0.0598 0.034 Uiso 1 1 calc R
C4 C -0.2492(2) 0.8023(2) 0.29541(19) 0.0231(4) Uani 1 1 d .
H4A H -0.2895 0.7328 0.3420 0.028 Uiso 1 1 calc R
C15 C 0.1950(3) 0.7386(3) 0.0211(2) 0.0311(5) Uani 1 1 d .
H15C H 0.1756 0.6530 0.0604 0.037 Uiso 1 1 calc R
H15A H 0.2709 0.7492 -0.0173 0.037 Uiso 1 1 calc R
H15B H 0.0858 0.7130 -0.0446 0.037 Uiso 1 1 calc R
C5 C -0.0781(2) 0.8887(2) 0.32318(17) 0.0197(4) Uani 1 1 d .
C11 C -0.1268(3) 0.4347(2) 0.68492(19) 0.0276(4) Uani 1 1 d .
H11A H -0.2384 0.3682 0.6775 0.033 Uiso 1 1 calc R
C3 C -0.3601(3) 0.8206(3) 0.1971(2) 0.0269(4) Uani 1 1 d .
H3A H -0.4776 0.7665 0.1776 0.032 Uiso 1 1 calc R
C17 C 0.2785(3) 1.3828(3) 0.0663(2) 0.0365(5) Uani 1 1 d .
H17A H 0.2633 1.4603 0.1073 0.044 Uiso 1 1 calc R
H17B H 0.1716 1.3041 -0.0086 0.044 Uiso 1 1 calc R
H17C H 0.3691 1.4383 0.0404 0.044 Uiso 1 1 calc R
C10 C -0.0922(3) 0.5521(2) 0.62435(19) 0.0255(4) Uani 1 1 d .
H10A H -0.1792 0.5673 0.5747 0.031 Uiso 1 1 calc R
C12 C 0.0031(3) 0.4164(2) 0.75578(19) 0.0262(4) Uani 1 1 d .
H12A H -0.0180 0.3365 0.7973 0.031 Uiso 1 1 calc R
O7 O 0.4573(5) 1.4437(4) 0.5713(4) 0.0486(10) Uani 0.50 1 d P
H7B H 0.4769 1.3996 0.5200 0.073 Uiso 0.50 1 d PR
H7C H 0.4945 1.5425 0.5858 0.073 Uiso 0.50 1 d PR
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 Cu1 O6 91.61(6) . .
O2 Cu1 N1 165.45(6) . .
O6 Cu1 N1 89.44(6) . .
O2 Cu1 N2 95.35(6) . .
O6 Cu1 N2 165.46(6) . .
N1 Cu1 N2 80.65(6) . .
O2 Cu1 O4 105.78(5) . .
O6 Cu1 O4 93.12(6) . .
N1 Cu1 O4 88.65(6) . .
N2 Cu1 O4 97.24(6) . .
O5 Cu2 O2 91.26(6) . .
O5 Cu2 N4 168.23(7) . 2_676
O2 Cu2 N4 95.53(6) . 2_676
O5 Cu2 O3 91.81(7) . .
O2 Cu2 O3 120.93(6) . .
N4 Cu2 O3 92.92(6) 2_676 .
O5 Cu2 N5 89.00(7) . 2_676
O2 Cu2 N5 127.29(6) . 2_676
N4 Cu2 N5 79.23(6) 2_676 2_676
O3 Cu2 N5 111.73(6) . 2_676
C16 O6 Cu1 128.58(14) . .
C8 N4 C7 117.83(16) . .
C8 N4 Cu2 116.18(13) . 2_676
C7 N4 Cu2 125.98(12) . 2_676
C14 O3 Cu2 120.90(13) . .
C16 O5 Cu2 129.29(14) . .
O4 C14 O3 126.48(18) . .
O4 C14 C15 117.75(18) . .
O3 C14 C15 115.76(18) . .
Cu1 O2 Cu2 104.69(6) . .
C14 O4 Cu1 134.07(13) . .
C1 N1 C5 118.43(17) . .
C1 N1 Cu1 126.70(14) . .
C5 N1 Cu1 114.86(13) . .
C13 N5 C9 118.30(17) . .
C13 N5 Cu2 127.91(14) . 2_676
C9 N5 Cu2 113.77(13) . 2_676
C6 N2 C7 117.23(16) . .
C6 N2 Cu1 113.80(13) . .
C7 N2 Cu1 128.88(12) . .
C8 N3 C6 113.22(16) . .
N5 C13 C12 122.26(19) . .
N1 C1 C2 122.28(19) . .
O6 C16 O5 126.49(19) . .
O6 C16 C17 116.46(18) . .
O5 C16 C17 117.04(18) . .
N4 C8 N3 125.92(18) . .
N4 C8 C9 116.27(17) . .
N3 C8 C9 117.78(17) . .
N2 C6 N3 126.45(17) . .
N2 C6 C5 116.00(17) . .
N3 C6 C5 117.55(16) . .
N5 C9 C10 122.92(18) . .
N5 C9 C8 114.31(17) . .
C10 C9 C8 122.75(18) . .
O1 C7 N4 121.25(17) . .
O1 C7 N2 122.11(17) . .
N4 C7 N2 116.63(16) . .
C3 C2 C1 118.75(19) . .
C5 C4 C3 117.82(19) . .
N1 C5 C4 122.91(18) . .
N1 C5 C6 114.46(16) . .
C4 C5 C6 122.63(18) . .
C12 C11 C10 119.07(19) . .
C2 C3 C4 119.73(19) . .
C9 C10 C11 118.2(2) . .
C11 C12 C13 119.26(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9075(13) .
Cu1 O6 1.9729(14) .
Cu1 N1 2.0132(16) .
Cu1 N2 2.0416(16) .
Cu1 O4 2.2245(14) .
Cu2 O5 1.9517(15) .
Cu2 O2 1.9714(13) .
Cu2 N4 2.0161(16) 2_676
Cu2 O3 2.0470(14) .
Cu2 N5 2.1004(16) 2_676
O6 C16 1.254(3) .
N4 C8 1.328(2) .
N4 C7 1.390(2) .
N4 Cu2 2.0161(16) 2_676
O3 C14 1.265(2) .
O5 C16 1.258(3) .
C14 O4 1.248(2) .
C14 C15 1.515(3) .
O1 C7 1.222(2) .
N1 C1 1.338(3) .
N1 C5 1.348(3) .
N5 C13 1.337(3) .
N5 C9 1.348(3) .
N5 Cu2 2.1004(16) 2_676
N2 C6 1.327(2) .
N2 C7 1.395(2) .
N3 C8 1.333(3) .
N3 C6 1.339(2) .
C13 C12 1.385(3) .
C1 C2 1.386(3) .
C16 C17 1.508(3) .
C8 C9 1.481(3) .
C6 C5 1.483(3) .
C9 C10 1.382(3) .
C2 C3 1.381(3) .
C4 C5 1.384(3) .
C4 C3 1.390(3) .
C11 C12 1.379(3) .
C11 C10 1.394(3) .
