#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205477.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_7205477
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 Cd2 N4 O12'
_chemical_formula_weight         885.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-07-01 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.268(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9659(7)
_cell_length_b                   29.074(3)
_cell_length_c                   7.8570(8)
_cell_measurement_reflns_used    7173
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.78
_cell_volume                     1535.1(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.993
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9278
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.830
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0367
_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)+(0.0525P)²+1.3915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                2615
_reflns_number_total             2780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00632G.TXT
_cod_data_source_block           p21n
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7205477
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.48674(4) 0.235539(8) 0.86846(3) 0.03211(14) Uani 1 1 d . . .
O1 O 0.8709(4) 0.03358(9) 1.3043(4) 0.0484(7) Uani 1 1 d . . .
O2 O -0.1347(4) 0.21016(9) 0.5277(3) 0.0388(6) Uani 1 1 d . . .
O3 O 0.0296(4) 0.20564(9) 1.1959(3) 0.0385(6) Uani 1 1 d . . .
O4 O 0.1523(4) 0.22927(8) 0.7104(4) 0.0391(6) Uani 1 1 d . . .
O5 O -0.1550(4) 0.23244(7) 0.9358(3) 0.0355(6) Uani 1 1 d . . .
O6 O 0.5044(4) 0.19064(10) 0.6126(3) 0.0373(6) Uani 1 1 d D . .
H6A H 0.423(5) 0.2096(12) 0.549(5) 0.045 Uiso 1 1 d D . .
H6B H 0.619(3) 0.1974(14) 0.604(5) 0.045 Uiso 1 1 d D . .
N1 N 0.5793(5) 0.01406(10) 1.3615(4) 0.0384(7) Uani 1 1 d . . .
N2 N 0.4997(4) 0.16633(10) 1.0135(4) 0.0344(6) Uani 1 1 d . . .
C1 C 0.6646(6) -0.02590(12) 1.4692(5) 0.0411(8) Uani 1 1 d . . .
H1A H 0.8092 -0.0277 1.4795 0.049 Uiso 1 1 calc R . .
H1B H 0.6018 -0.0544 1.4117 0.049 Uiso 1 1 calc R . .
C2 C 0.5936(6) 0.12420(13) 1.2837(5) 0.0406(8) Uani 1 1 d . . .
H2 H 0.6221 0.1243 1.4088 0.049 Uiso 1 1 calc R . .
C3 C 0.0162(6) 0.07643(13) 0.9482(5) 0.0408(8) Uani 1 1 d . . .
H3 H 0.0237 0.0482 1.0103 0.049 Uiso 1 1 calc R . .
C4 C 0.6949(6) 0.04139(12) 1.2915(5) 0.0365(8) Uani 1 1 d . . .
C5 C 0.5473(6) 0.08493(12) 1.0108(5) 0.0380(8) Uani 1 1 d . . .
H5 H 0.5432 0.0574 0.9449 0.046 Uiso 1 1 calc R . .
C6 C 0.4985(5) 0.12659(12) 0.9260(5) 0.0376(8) Uani 1 1 d . . .
H6 H 0.4626 0.1272 0.8006 0.045 Uiso 1 1 calc R . .
C7 C 0.6025(5) 0.08392(12) 1.1939(5) 0.0348(7) Uani 1 1 d . . .
C8 C 0.0065(5) 0.11765(12) 1.0336(5) 0.0365(8) Uani 1 1 d . . .
H8 H 0.0087 0.1175 1.1550 0.044 Uiso 1 1 calc R . .
C9 C 0.5424(6) 0.16464(13) 1.1893(5) 0.0408(9) Uani 1 1 d . . .
H9 H 0.5375 0.1923 1.2523 0.049 Uiso 1 1 calc R . .
C10 C 0.0147(6) 0.07658(12) 0.7712(5) 0.0399(8) Uani 1 1 d . . .
H10 H 0.0175 0.0483 0.7112 0.048 Uiso 1 1 calc R . .
C11 C 0.3696(5) 0.02174(13) 1.3490(5) 0.0397(8) Uani 1 1 d . . .
H11A H 0.2903 -0.0042 1.2851 0.048 Uiso 1 1 calc R . .
H11B H 0.3248 0.0503 1.2813 0.048 Uiso 1 1 calc R . .
C12 C -0.0063(5) 0.15928(12) 0.9436(5) 0.0328(7) Uani 1 1 d . . .
C13 C 0.0093(5) 0.11768(13) 0.6818(5) 0.0365(8) Uani 1 1 d . . .
H13 H 0.0123 0.1175 0.5616 0.044 Uiso 1 1 calc R . .
C14 C -0.0007(5) 0.15944(11) 0.7668(4) 0.0320(7) Uani 1 1 d . . .
C15 C 0.0055(5) 0.20327(13) 0.6654(5) 0.0334(8) Uani 1 1 d . . .
C16 C -0.0450(5) 0.20263(12) 1.0326(5) 0.0320(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'
Cd Cd -0.8075 1.2024 '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
O3 Cd1 N2 165.47(10) 4_665 . ?
O3 Cd1 O2 86.14(9) 4_665 4_666 ?
N2 Cd1 O2 107.55(9) . 4_666 ?
O3 Cd1 O4 90.63(9) 4_665 . ?
N2 Cd1 O4 95.65(9) . . ?
O2 Cd1 O4 83.42(9) 4_666 . ?
O3 Cd1 O5 82.34(9) 4_665 1_655 ?
N2 Cd1 O5 87.44(9) . 1_655 ?
O2 Cd1 O5 114.33(8) 4_666 1_655 ?
O4 Cd1 O5 160.21(10) . 1_655 ?
O3 Cd1 O6 82.29(8) 4_665 . ?
N2 Cd1 O6 86.33(9) . . ?
O2 Cd1 O6 157.28(9) 4_666 . ?
O4 Cd1 O6 77.24(9) . . ?
O5 Cd1 O6 83.48(8) 1_655 . ?
C15 O2 Cd1 105.1(2) . 4_565 ?
C16 O3 Cd1 125.8(2) . 4_566 ?
C15 O4 Cd1 145.7(2) . . ?
C16 O5 Cd1 125.7(2) . 1_455 ?
C4 N1 C11 125.4(3) . . ?
C4 N1 C1 120.5(3) . . ?
C11 N1 C1 114.0(3) . . ?
C9 N2 C6 117.9(3) . . ?
C9 N2 Cd1 120.9(2) . . ?
C6 N2 Cd1 120.3(2) . . ?
N1 C1 C11 109.9(3) . 3_658 ?
C7 C2 C9 119.1(3) . . ?
C8 C3 C10 119.7(3) . . ?
O1 C4 N1 123.4(3) . . ?
O1 C4 C7 118.6(3) . . ?
N1 C4 C7 118.1(3) . . ?
C6 C5 C7 119.0(3) . . ?
N2 C6 C5 122.6(3) . . ?
C2 C7 C5 118.4(3) . . ?
C2 C7 C4 120.5(3) . . ?
C5 C7 C4 120.6(3) . . ?
C3 C8 C12 120.8(3) . . ?
N2 C9 C2 122.7(3) . . ?
C13 C10 C3 120.3(3) . . ?
N1 C11 C1 110.7(3) . 3_658 ?
C8 C12 C14 119.4(3) . . ?
C8 C12 C16 119.3(3) . . ?
C14 C12 C16 121.0(3) . . ?
C10 C13 C14 120.5(3) . . ?
C13 C14 C12 119.3(3) . . ?
C13 C14 C15 118.0(3) . . ?
C12 C14 C15 122.6(3) . . ?
O4 C15 O2 122.4(3) . . ?
O4 C15 C14 119.9(3) . . ?
O2 C15 C14 117.5(3) . . ?
O3 C16 O5 126.0(3) . . ?
O3 C16 C12 117.3(3) . . ?
O5 C16 C12 116.7(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
Cd1 O3 2.251(2) 4_665 ?
Cd1 N2 2.303(3) . ?
Cd1 O2 2.309(2) 4_666 ?
Cd1 O4 2.341(3) . ?
Cd1 O5 2.412(3) 1_655 ?
Cd1 O6 2.427(3) . ?
O1 C4 1.224(4) . ?
O2 C15 1.268(4) . ?
O2 Cd1 2.309(2) 4_565 ?
O3 C16 1.254(5) . ?
O3 Cd1 2.251(2) 4_566 ?
O4 C15 1.246(4) . ?
O5 C16 1.269(4) . ?
O5 Cd1 2.412(3) 1_455 ?
N1 C4 1.347(5) . ?
N1 C11 1.455(5) . ?
N1 C1 1.468(4) . ?
N2 C9 1.335(5) . ?
N2 C6 1.343(5) . ?
C1 C11 1.514(5) 3_658 ?
C2 C7 1.377(5) . ?
C2 C9 1.386(5) . ?
C3 C8 1.384(5) . ?
C3 C10 1.388(6) . ?
C4 C7 1.507(5) . ?
C5 C6 1.381(5) . ?
C5 C7 1.388(5) . ?
C8 C12 1.393(5) . ?
C10 C13 1.381(5) . ?
C11 C1 1.514(5) 3_658 ?
C12 C14 1.400(5) . ?
C12 C16 1.499(5) . ?
C13 C14 1.396(5) . ?
C14 C15 1.510(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 H6A O5 0.851(18) 1.92(3) 2.711(4) 155(4) 4_665
O6 H6B O2 0.841(18) 2.00(2) 2.823(3) 168(4) 1_655
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
O3 Cd1 O4 C15 154.8(4) 4_665 . . . ?
N2 Cd1 O4 C15 -12.1(4) . . . . ?
O2 Cd1 O4 C15 -119.1(4) 4_666 . . . ?
O5 Cd1 O4 C15 86.1(5) 1_655 . . . ?
O6 Cd1 O4 C15 72.9(4) . . . . ?
O3 Cd1 N2 C9 125.7(4) 4_665 . . . ?
O2 Cd1 N2 C9 -34.2(3) 4_666 . . . ?
O4 Cd1 N2 C9 -119.1(3) . . . . ?
O5 Cd1 N2 C9 80.5(3) 1_655 . . . ?
O6 Cd1 N2 C9 164.2(3) . . . . ?
O3 Cd1 N2 C6 -42.8(5) 4_665 . . . ?
O2 Cd1 N2 C6 157.3(2) 4_666 . . . ?
O4 Cd1 N2 C6 72.4(3) . . . . ?
O5 Cd1 N2 C6 -88.0(3) 1_655 . . . ?
O6 Cd1 N2 C6 -4.3(3) . . . . ?
C4 N1 C1 C11 121.7(4) . . . 3_658 ?
C11 N1 C1 C11 -55.1(5) . . . 3_658 ?
C11 N1 C4 O1 -179.6(4) . . . . ?
C1 N1 C4 O1 4.1(5) . . . . ?
C11 N1 C4 C7 0.9(5) . . . . ?
C1 N1 C4 C7 -175.4(3) . . . . ?
C9 N2 C6 C5 -2.7(5) . . . . ?
Cd1 N2 C6 C5 166.1(3) . . . . ?
C7 C5 C6 N2 -0.9(5) . . . . ?
C9 C2 C7 C5 -4.1(5) . . . . ?
C9 C2 C7 C4 168.1(3) . . . . ?
C6 C5 C7 C2 4.3(5) . . . . ?
C6 C5 C7 C4 -167.9(3) . . . . ?
O1 C4 C7 C2 -94.0(4) . . . . ?
N1 C4 C7 C2 85.5(4) . . . . ?
O1 C4 C7 C5 78.1(5) . . . . ?
N1 C4 C7 C5 -102.4(4) . . . . ?
C10 C3 C8 C12 0.6(6) . . . . ?
C6 N2 C9 C2 3.0(6) . . . . ?
Cd1 N2 C9 C2 -165.8(3) . . . . ?
C7 C2 C9 N2 0.5(6) . . . . ?
C8 C3 C10 C13 1.8(6) . . . . ?
C4 N1 C11 C1 -121.0(4) . . . 3_658 ?
C1 N1 C11 C1 55.5(4) . . . 3_658 ?
C3 C8 C12 C14 -2.8(5) . . . . ?
C3 C8 C12 C16 171.6(3) . . . . ?
C3 C10 C13 C14 -1.8(6) . . . . ?
C10 C13 C14 C12 -0.4(5) . . . . ?
C10 C13 C14 C15 176.6(3) . . . . ?
C8 C12 C14 C13 2.7(5) . . . . ?
C16 C12 C14 C13 -171.6(3) . . . . ?
C8 C12 C14 C15 -174.2(3) . . . . ?
C16 C12 C14 C15 11.6(5) . . . . ?
Cd1 O4 C15 O2 -155.4(3) . . . . ?
Cd1 O4 C15 C14 18.9(6) . . . . ?
Cd1 O2 C15 O4 13.7(4) 4_565 . . . ?
Cd1 O2 C15 C14 -160.7(2) 4_565 . . . ?
C13 C14 C15 O4 -112.2(4) . . . . ?
C12 C14 C15 O4 64.7(5) . . . . ?
C13 C14 C15 O2 62.4(4) . . . . ?
C12 C14 C15 O2 -120.7(4) . . . . ?
Cd1 O3 C16 O5 1.1(5) 4_566 . . . ?
Cd1 O3 C16 C12 -176.9(2) 4_566 . . . ?
Cd1 O5 C16 O3 -90.4(4) 1_455 . . . ?
Cd1 O5 C16 C12 87.6(3) 1_455 . . . ?
C8 C12 C16 O3 34.7(5) . . . . ?
C14 C12 C16 O3 -151.0(3) . . . . ?
C8 C12 C16 O5 -143.5(3) . . . . ?
C14 C12 C16 O5 30.8(5) . . . . ?
