#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:53:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180113 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/11/7101144.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_7101144
loop_
_publ_author_name
'George Newkome'
'Charles Moorefield'
'Matthew Panzer'
'Pingshan Wang'
_publ_section_title
;
Helical and polymeric nanostructures assembled from
benzene tri- and tetracarboxylic acids associated with terpyridine
copperII complexes
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b412055h
_journal_year                    2005
_chemical_formula_moiety         'C40 H24 Cu2 N6 O8'
_chemical_formula_sum            'C40 H24 Cu2 N6 O8'
_chemical_formula_weight         843.73
_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                101.944(5)
_cell_angle_beta                 104.207(5)
_cell_angle_gamma                95.869(5)
_cell_formula_units_Z            1
_cell_length_a                   7.722(2)
_cell_length_b                   10.082(3)
_cell_length_c                   12.348(3)
_cell_measurement_reflns_used    1275
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.38
_cell_volume                     899.7(4)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7951
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_correction_T_min  0.8548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0560
_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)+(0.0479P)²+0.6339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                3285
_reflns_number_total             4138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412055h.txt
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7101144
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
Cu Cu 0.05028(6) 0.79649(4) 0.69179(4) 0.01425(13) Uani 1 1 d .
O1 O 0.1793(3) 0.6508(2) 0.6420(2) 0.0167(5) Uani 1 1 d .
O2 O 0.3968(3) 0.8219(2) 0.6529(2) 0.0197(6) Uani 1 1 d .
O3 O 0.6072(3) 0.6402(3) 0.8103(2) 0.0204(6) Uani 1 1 d .
O4 O 0.8654(3) 0.6760(3) 0.7614(2) 0.0188(5) Uani 1 1 d .
N1 N 0.1968(4) 0.8760(3) 0.8574(3) 0.0228(7) Uani 1 1 d .
N2 N -0.0312(4) 0.9744(3) 0.7192(3) 0.0255(8) Uani 1 1 d .
N3 N -0.1076(4) 0.7897(3) 0.5317(3) 0.0208(7) Uani 1 1 d .
C1 C 0.3060(5) 0.8119(4) 0.9214(3) 0.0274(9) Uani 1 1 d .
H1 H 0.3333 0.7264 0.8865 0.033 Uiso 1 1 calc R
C2 C 0.3820(6) 0.8670(5) 1.0392(4) 0.0419(12) Uani 1 1 d .
H2 H 0.4582 0.8194 1.0849 0.050 Uiso 1 1 calc R
C3 C 0.3422(7) 0.9960(6) 1.0883(4) 0.0485(15) Uani 1 1 d .
H3 H 0.3940 1.0375 1.1678 0.058 Uiso 1 1 calc R
C4 C 0.2298(7) 1.0600(5) 1.0213(4) 0.0422(13) Uani 1 1 d .
H4 H 0.1999 1.1455 1.0540 0.051 Uiso 1 1 calc R
C5 C 0.1588(6) 1.0003(4) 0.9052(4) 0.0307(10) Uani 1 1 d .
C6 C 0.0341(6) 1.0596(4) 0.8231(4) 0.0316(10) Uani 1 1 d .
C7 C -0.0185(7) 1.1914(4) 0.8423(5) 0.0444(13) Uani 1 1 d .
H7 H 0.0249 1.2547 0.9153 0.053 Uiso 1 1 calc R
C8 C -0.1365(7) 1.2248(5) 0.7499(6) 0.0503(15) Uani 1 1 d .
H8 H -0.1738 1.3123 0.7611 0.060 Uiso 1 1 calc R
C9 C -0.1986(6) 1.1373(5) 0.6463(5) 0.0439(13) Uani 1 1 d .
H9 H -0.2787 1.1623 0.5849 0.053 Uiso 1 1 calc R
C10 C -0.1434(5) 1.0081(4) 0.6302(4) 0.0297(10) Uani 1 1 d .
C11 C -0.1937(5) 0.8993(4) 0.5228(4) 0.0273(9) Uani 1 1 d .
C12 C -0.3159(6) 0.9019(5) 0.4179(5) 0.0405(12) Uani 1 1 d .
H12 H -0.3737 0.9796 0.4105 0.049 Uiso 1 1 calc R
C13 C -0.3491(7) 0.7906(6) 0.3276(4) 0.0444(12) Uani 1 1 d .
H13 H -0.4340 0.7903 0.2573 0.053 Uiso 1 1 calc R
C14 C -0.2643(6) 0.6798(5) 0.3349(4) 0.0359(11) Uani 1 1 d .
H14 H -0.2874 0.6029 0.2712 0.043 Uiso 1 1 calc R
C15 C -0.1433(5) 0.6837(4) 0.4389(3) 0.0236(8) Uani 1 1 d .
H15 H -0.0820 0.6074 0.4452 0.028 Uiso 1 1 calc R
C16 C 0.5951(4) 0.5711(3) 0.6130(3) 0.0133(7) Uani 1 1 d .
C17 C 0.4203(5) 0.5942(3) 0.5646(3) 0.0138(7) Uani 1 1 d .
C18 C 0.3283(4) 0.5230(3) 0.4522(3) 0.0136(7) Uani 1 1 d .
H18 H 0.2101 0.5394 0.4192 0.016 Uiso 1 1 calc R
C19 C 0.6958(5) 0.6356(3) 0.7381(3) 0.0142(7) Uani 1 1 d .
C20 C 0.3296(4) 0.6990(3) 0.6267(3) 0.0137(7) Uani 1 1 d .
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
O1 Cu N2 161.78(11) . .
O1 Cu N1 102.12(12) . .
N2 Cu N1 80.27(14) . .
O1 Cu N3 95.62(11) . .
N2 Cu N3 79.43(14) . .
N1 Cu N3 159.06(13) . .
O1 Cu O4 97.69(10) . 1_455
N2 Cu O4 100.49(11) . 1_455
N1 Cu O4 86.48(11) . 1_455
N3 Cu O4 102.22(11) . 1_455
C20 O1 Cu 111.4(2) . .
C19 O4 Cu 137.1(2) . 1_655
C1 N1 C5 120.3(4) . .
C1 N1 Cu 125.6(3) . .
C5 N1 Cu 113.8(3) . .
C6 N2 C10 123.1(4) . .
C6 N2 Cu 118.5(3) . .
C10 N2 Cu 118.4(3) . .
C15 N3 C11 118.5(4) . .
C15 N3 Cu 126.0(3) . .
C11 N3 Cu 115.3(3) . .
N1 C1 C2 121.6(4) . .
C1 C2 C3 117.9(5) . .
C4 C3 C2 119.7(4) . .
C3 C4 C5 119.7(5) . .
N1 C5 C4 120.8(5) . .
N1 C5 C6 114.3(4) . .
C4 C5 C6 124.9(4) . .
N2 C6 C7 118.8(4) . .
N2 C6 C5 112.9(3) . .
C7 C6 C5 128.3(4) . .
C8 C7 C6 117.7(5) . .
C9 C8 C7 122.1(4) . .
C8 C9 C10 118.8(5) . .
N2 C10 C9 119.6(4) . .
N2 C10 C11 113.5(3) . .
C9 C10 C11 127.0(4) . .
N3 C11 C12 120.4(4) . .
N3 C11 C10 113.3(4) . .
C12 C11 C10 126.3(4) . .
C13 C12 C11 118.4(4) . .
C14 C13 C12 122.0(4) . .
C13 C14 C15 117.2(4) . .
N3 C15 C14 123.5(4) . .
C18 C16 C17 119.0(3) 2_666 .
C18 C16 C19 119.0(3) 2_666 .
C17 C16 C19 121.8(3) . .
C18 C17 C16 119.2(3) . .
C18 C17 C20 118.0(3) . .
C16 C17 C20 122.7(3) . .
C16 C18 C17 121.8(3) 2_666 .
O3 C19 O4 125.2(3) . .
O3 C19 C16 117.4(3) . .
O4 C19 C16 117.4(3) . .
O2 C20 O1 125.3(3) . .
O2 C20 C17 119.5(3) . .
O1 C20 C17 115.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O1 1.938(2) .
Cu N2 1.952(3) .
Cu N1 2.026(3) .
Cu N3 2.036(3) .
Cu O4 2.221(2) 1_455
O1 C20 1.284(4) .
O2 C20 1.237(4) .
O3 C19 1.247(4) .
O4 C19 1.273(4) .
O4 Cu 2.221(2) 1_655
N1 C1 1.322(5) .
N1 C5 1.363(5) .
N2 C6 1.333(5) .
N2 C10 1.350(5) .
N3 C15 1.345(5) .
N3 C11 1.356(5) .
C1 C2 1.395(6) .
C2 C3 1.414(7) .
C3 C4 1.356(8) .
C4 C5 1.381(6) .
C5 C6 1.484(7) .
C6 C7 1.419(6) .
C7 C8 1.399(8) .
C8 C9 1.337(7) .
C9 C10 1.402(5) .
C10 C11 1.473(6) .
C11 C12 1.411(6) .
C12 C13 1.361(7) .
C13 C14 1.359(6) .
C14 C15 1.381(6) .
C16 C18 1.389(4) 2_666
C16 C17 1.400(5) .
C16 C19 1.518(5) .
C17 C18 1.395(5) .
C17 C20 1.508(4) .
C18 C16 1.389(4) 2_666
