#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205479.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_7205479
loop_
_publ_author_name
'Wang, Curtis Y.'
'Wilseck, Zachary M.'
'Supkowski, Ronald M.'
'LaDuca, Robert L.'
_publ_section_title
;
 Metal and ligand binding mode dependent topologies in phthalate
 coordination polymers with bis(4-pyridylformyl)piperazine co-ligands
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1391
_journal_paper_doi               10.1039/c0ce00632g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C32 H28 Cu2 N4 O12'
_chemical_formula_weight         787.66
_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
_audit_update_record
;
2010-07-08 # Formatted by publCIF
;
_cell_angle_alpha                95.672(2)
_cell_angle_beta                 103.322(2)
_cell_angle_gamma                109.235(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2812(10)
_cell_length_b                   10.7032(14)
_cell_length_c                   10.8333(14)
_cell_measurement_reflns_used    7241
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.56
_cell_volume                     761.52(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11045
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.7632
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2759
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0396
_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)+(0.0368P)²+0.3685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                2521
_reflns_number_total             2759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00632G.TXT
_cod_data_source_block           p1b
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        761.52(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205479
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.23907(5) 0.59722(3) 0.22764(3) 0.03231(16) Uani 1 1 d . . .
O1 O 0.6201(3) 0.6184(2) 0.1123(2) 0.0493(6) Uani 1 1 d . . .
O2 O -0.4589(3) 0.3295(2) 0.5380(2) 0.0398(5) Uani 1 1 d . . .
O3 O 1.1261(3) 0.73769(19) 0.26864(18) 0.0325(4) Uani 1 1 d . . .
O4 O 1.0112(3) 0.6750(2) 0.05587(19) 0.0374(5) Uani 1 1 d . . .
O5 O 0.4552(3) 0.73746(19) 0.1872(2) 0.0364(5) Uani 1 1 d . . .
O6 O 0.3046(3) 0.4499(2) 0.1503(2) 0.0344(4) Uani 1 1 d D . .
H6C H 0.404(4) 0.490(3) 0.121(3) 0.041 Uiso 1 1 d D . .
H6D H 0.210(4) 0.403(3) 0.081(2) 0.041 Uiso 1 1 d D . .
N1 N -0.4953(4) 0.1175(2) 0.4521(2) 0.0348(5) Uani 1 1 d . . .
N2 N 0.0347(4) 0.4621(2) 0.2910(2) 0.0340(5) Uani 1 1 d . . .
C1 C 1.0527(5) 1.1055(3) 0.1529(3) 0.0390(7) Uani 1 1 d . . .
H1 H 1.1542 1.1911 0.1607 0.047 Uiso 1 1 calc R . .
C2 C -0.4216(5) 0.0232(3) 0.3909(3) 0.0362(6) Uani 1 1 d . . .
H2A H -0.3103 0.0734 0.3561 0.043 Uiso 1 1 calc R . .
H2B H -0.5325 -0.0409 0.3180 0.043 Uiso 1 1 calc R . .
C3 C -0.2510(4) 0.3136(3) 0.4047(3) 0.0345(6) Uani 1 1 d . . .
C4 C 0.8519(5) 1.0931(3) 0.1319(3) 0.0385(7) Uani 1 1 d . . .
H4 H 0.8140 1.1690 0.1211 0.046 Uiso 1 1 calc R . .
C5 C 1.0314(4) 0.7494(3) 0.1582(3) 0.0323(6) Uani 1 1 d . . .
C6 C -0.6549(4) 0.0540(3) 0.5112(3) 0.0368(6) Uani 1 1 d . . .
H6A H -0.7766 -0.0084 0.4438 0.044 Uiso 1 1 calc R . .
H6B H -0.6926 0.1237 0.5548 0.044 Uiso 1 1 calc R . .
C7 C 0.0889(4) 0.4009(3) 0.3889(3) 0.0357(6) Uani 1 1 d . . .
H7 H 0.2265 0.4093 0.4184 0.043 Uiso 1 1 calc R . .
C8 C 0.9594(4) 0.8664(3) 0.1548(3) 0.0312(6) Uani 1 1 d . . .
C9 C -0.0490(4) 0.3263(3) 0.4482(3) 0.0353(6) Uani 1 1 d . . .
H9 H -0.0063 0.2848 0.5172 0.042 Uiso 1 1 calc R . .
C10 C 1.1050(4) 0.9930(3) 0.1626(3) 0.0359(6) Uani 1 1 d . . .
H10 H 1.2425 1.0019 0.1748 0.043 Uiso 1 1 calc R . .
C11 C 0.7068(5) 0.9687(3) 0.1268(3) 0.0356(6) Uani 1 1 d . . .
H11 H 0.5693 0.9603 0.1135 0.043 Uiso 1 1 calc R . .
C12 C 0.5992(4) 0.7260(3) 0.1455(3) 0.0336(6) Uani 1 1 d . . .
C13 C -0.4085(4) 0.2528(3) 0.4727(3) 0.0345(6) Uani 1 1 d . . .
C14 C 0.7589(4) 0.8560(3) 0.1407(3) 0.0323(6) Uani 1 1 d . . .
C15 C -0.1608(5) 0.4438(3) 0.2467(3) 0.0376(7) Uani 1 1 d . . .
H15 H -0.2010 0.4826 0.1748 0.045 Uiso 1 1 calc R . .
C16 C -0.3082(5) 0.3712(3) 0.3002(3) 0.0384(7) Uani 1 1 d . . .
H16 H -0.4458 0.3611 0.2660 0.046 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
O5 Cu1 O6 93.89(8) . . ?
O5 Cu1 O3 87.79(8) . 1_455 ?
O6 Cu1 O3 167.25(8) . 1_455 ?
O5 Cu1 N2 173.31(9) . . ?
O6 Cu1 N2 88.92(9) . . ?
O3 Cu1 N2 90.81(9) 1_455 . ?
O5 Cu1 O2 86.73(8) . 2_566 ?
O6 Cu1 O2 106.25(8) . 2_566 ?
O3 Cu1 O2 86.45(7) 1_455 2_566 ?
N2 Cu1 O2 86.65(8) . 2_566 ?
C5 O3 Cu1 104.02(17) . 1_655 ?
C12 O5 Cu1 128.41(19) . . ?
C13 N1 C6 120.2(2) . . ?
C13 N1 C2 125.0(2) . . ?
C6 N1 C2 114.0(2) . . ?
C15 N2 C7 117.9(2) . . ?
C15 N2 Cu1 119.1(2) . . ?
C7 N2 Cu1 122.4(2) . . ?
C10 C1 C4 119.9(3) . . ?
N1 C2 C6 110.1(2) . 2_456 ?
C16 C3 C9 118.7(3) . . ?
C16 C3 C13 117.3(3) . . ?
C9 C3 C13 123.7(3) . . ?
C1 C4 C11 119.4(3) . . ?
O4 C5 O3 122.5(3) . . ?
O4 C5 C8 120.5(2) . . ?
O3 C5 C8 116.8(2) . . ?
N1 C6 C2 109.1(2) . 2_456 ?
N2 C7 C9 122.5(3) . . ?
C14 C8 C10 118.5(3) . . ?
C14 C8 C5 124.7(2) . . ?
C10 C8 C5 116.7(2) . . ?
C7 C9 C3 118.8(3) . . ?
C1 C10 C8 121.3(3) . . ?
C4 C11 C14 121.2(3) . . ?
O1 C12 O5 125.5(3) . . ?
O1 C12 C14 118.6(3) . . ?
O5 C12 C14 115.8(2) . . ?
O2 C13 N1 123.5(3) . . ?
O2 C13 C3 118.1(3) . . ?
N1 C13 C3 118.2(3) . . ?
C11 C14 C8 119.7(3) . . ?
C11 C14 C12 119.2(3) . . ?
C8 C14 C12 121.1(2) . . ?
N2 C15 C16 123.3(3) . . ?
C15 C16 C3 118.7(3) . . ?
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 O5 1.953(2) . ?
Cu1 O6 1.958(2) . ?
Cu1 O3 1.9962(19) 1_455 ?
Cu1 N2 2.006(2) . ?
Cu1 O2 2.555(2) 2_566 ?
O1 C12 1.240(3) . ?
O2 C13 1.231(3) . ?
O3 C5 1.277(3) . ?
O3 Cu1 1.9962(19) 1_655 ?
O4 C5 1.248(3) . ?
O5 C12 1.269(3) . ?
N1 C13 1.347(4) . ?
N1 C6 1.460(4) . ?
N1 C2 1.461(4) . ?
N2 C15 1.334(4) . ?
N2 C7 1.351(4) . ?
C1 C10 1.384(4) . ?
C1 C4 1.385(4) . ?
C2 C6 1.524(4) 2_456 ?
C3 C16 1.388(4) . ?
C3 C9 1.392(4) . ?
C3 C13 1.508(4) . ?
C4 C11 1.387(4) . ?
C5 C8 1.509(4) . ?
C6 C2 1.524(4) 2_456 ?
C7 C9 1.389(4) . ?
C8 C14 1.398(4) . ?
C8 C10 1.399(4) . ?
C11 C14 1.390(4) . ?
C12 C14 1.506(4) . ?
C15 C16 1.385(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6C O1 0.856(17) 1.75(2) 2.560(3) 158(3) .
O6 H6D O4 0.870(18) 1.801(18) 2.661(3) 170(3) 2_665
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Cu1 O5 C12 -10.1(2) . . . . ?
O3 Cu1 O5 C12 -177.4(2) 1_455 . . . ?
N2 Cu1 O5 C12 104.6(7) . . . . ?
O2 Cu1 O5 C12 96.0(2) 2_566 . . . ?
O5 Cu1 N2 C15 128.7(7) . . . . ?
O6 Cu1 N2 C15 -116.4(2) . . . . ?
O3 Cu1 N2 C15 50.8(2) 1_455 . . . ?
O2 Cu1 N2 C15 137.2(2) 2_566 . . . ?
O5 Cu1 N2 C7 -42.7(8) . . . . ?
O6 Cu1 N2 C7 72.2(2) . . . . ?
O3 Cu1 N2 C7 -120.6(2) 1_455 . . . ?
O2 Cu1 N2 C7 -34.2(2) 2_566 . . . ?
C13 N1 C2 C6 112.9(3) . . . 2_456 ?
C6 N1 C2 C6 -57.0(3) . . . 2_456 ?
C10 C1 C4 C11 3.0(4) . . . . ?
Cu1 O3 C5 O4 5.3(3) 1_655 . . . ?
Cu1 O3 C5 C8 -169.41(19) 1_655 . . . ?
C13 N1 C6 C2 -114.0(3) . . . 2_456 ?
C2 N1 C6 C2 56.5(3) . . . 2_456 ?
C15 N2 C7 C9 -3.3(4) . . . . ?
Cu1 N2 C7 C9 168.3(2) . . . . ?
O4 C5 C8 C14 81.3(4) . . . . ?
O3 C5 C8 C14 -103.9(3) . . . . ?
O4 C5 C8 C10 -96.7(3) . . . . ?
O3 C5 C8 C10 78.0(3) . . . . ?
N2 C7 C9 C3 0.3(4) . . . . ?
C16 C3 C9 C7 2.6(4) . . . . ?
C13 C3 C9 C7 -170.9(3) . . . . ?
C4 C1 C10 C8 -1.6(4) . . . . ?
C14 C8 C10 C1 -1.9(4) . . . . ?
C5 C8 C10 C1 176.3(3) . . . . ?
C1 C4 C11 C14 -0.8(4) . . . . ?
Cu1 O5 C12 O1 6.2(4) . . . . ?
Cu1 O5 C12 C14 -171.94(18) . . . . ?
C6 N1 C13 O2 -1.6(4) . . . . ?
C2 N1 C13 O2 -171.0(3) . . . . ?
C6 N1 C13 C3 -177.3(2) . . . . ?
C2 N1 C13 C3 13.4(4) . . . . ?
C16 C3 C13 O2 -71.0(4) . . . . ?
C9 C3 C13 O2 102.7(3) . . . . ?
C16 C3 C13 N1 104.9(3) . . . . ?
C9 C3 C13 N1 -81.5(4) . . . . ?
C4 C11 C14 C8 -2.7(4) . . . . ?
C4 C11 C14 C12 175.0(3) . . . . ?
C10 C8 C14 C11 4.0(4) . . . . ?
C5 C8 C14 C11 -174.0(3) . . . . ?
C10 C8 C14 C12 -173.6(3) . . . . ?
C5 C8 C14 C12 8.4(4) . . . . ?
O1 C12 C14 C11 154.7(3) . . . . ?
O5 C12 C14 C11 -26.9(4) . . . . ?
O1 C12 C14 C8 -27.7(4) . . . . ?
O5 C12 C14 C8 150.6(3) . . . . ?
C7 N2 C15 C16 3.3(5) . . . . ?
Cu1 N2 C15 C16 -168.5(3) . . . . ?
N2 C15 C16 C3 -0.4(5) . . . . ?
C9 C3 C16 C15 -2.6(4) . . . . ?
C13 C3 C16 C15 171.3(3) . . . . ?
