#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:20:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180388 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/57/7205734.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_7205734
loop_
_publ_author_name
'Pochodylo, Amy L.'
'LaDuca, Robert L.'
_publ_section_title
;
 Topological diversity in zinc coordination polymers with 5-substituted
 isophthalate and bis(4-pyridylmethyl)piperazine ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2249
_journal_paper_doi               10.1039/c0ce00715c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C25 H39 N4 O13 Zn'
_chemical_formula_weight         668.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-12-01 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.689(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6267(1)
_cell_length_b                   18.4669(3)
_cell_length_c                   9.7167(1)
_cell_measurement_temperature    173(2)
_cell_volume                     1581.84(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14139
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.8042
_exptl_absorpt_correction_T_min  0.7011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0630
_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)+(0.1098P)²+1.5647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.1961
_reflns_number_gt                2922
_reflns_number_total             3737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00715c.txt
_cod_data_source_block           p21m
_cod_original_cell_volume        1581.84(3)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7205734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Zn1 Zn 0.49162(6) 0.2500 0.28405(6) 0.0317(2) Uani 1 2 d S . .
O1 O 0.2828(4) 0.2500 0.1443(4) 0.0498(11) Uani 1 2 d S . .
O1W O -0.5298(10) 0.0550(5) -0.0030(8) 0.063(2) Uani 0.50 1 d P . .
O2 O -0.2004(4) 0.2500 -0.3245(4) 0.0415(9) Uani 1 2 d S . .
O2W O 0.3027(10) 0.2500 0.7154(13) 0.204(6) Uani 1 2 d S . .
O3 O -0.4980(7) 0.2109(5) -0.0147(8) 0.079(3) Uani 0.50 1 d P . .
O3W O 0.893(3) -0.0583(9) 0.280(2) 0.087(7) Uani 0.30 1 d P . .
O4 O -0.3471(4) 0.2500 0.2097(4) 0.0452(10) Uani 1 2 d S . .
O4W O 0.8955(9) -0.1300(5) 0.5241(9) 0.182(4) Uani 1 1 d . . .
O5 O 0.2146(5) 0.2500 0.3327(4) 0.0705(16) Uani 1 2 d S . .
N1 N 0.8941(5) -0.00012(19) 0.8437(5) 0.0646(13) Uani 1 1 d . . .
N2 N 0.5572(3) 0.16055(18) 0.4190(3) 0.0349(7) Uani 1 1 d . . .
C1 C 0.5079(4) 0.1465(2) 0.5270(4) 0.0373(8) Uani 1 1 d . . .
H1 H 0.4308 0.1764 0.5342 0.045 Uiso 1 1 calc R . .
C2 C 0.5635(5) 0.0910(2) 0.6274(5) 0.0461(10) Uani 1 1 d . . .
H2 H 0.5256 0.0829 0.7026 0.055 Uiso 1 1 calc R . .
C3 C 0.6766(5) 0.0463(2) 0.6184(5) 0.0532(11) Uani 1 1 d . . .
C4 C 0.7256(6) 0.0598(3) 0.5055(6) 0.0568(12) Uani 1 1 d . . .
H4 H 0.8007 0.0298 0.4945 0.068 Uiso 1 1 calc R . .
C5 C 0.7402(6) -0.0164(3) 0.7253(6) 0.0696(16) Uani 1 1 d . . .
H5A H 0.6703 -0.0280 0.7741 0.084 Uiso 1 1 calc R . .
H5B H 0.7467 -0.0596 0.6677 0.084 Uiso 1 1 calc R . .
C6 C 0.8850(7) 0.0536(3) 0.9514(6) 0.0770(19) Uani 1 1 d . . .
H6A H 0.8151 0.0358 0.9959 0.092 Uiso 1 1 calc R . .
H6B H 0.8433 0.0995 0.8981 0.092 Uiso 1 1 calc R . .
C7 C 0.9604(7) -0.0676(2) 0.9246(7) 0.086(2) Uani 1 1 d . . .
H7A H 0.9700 -0.1034 0.8531 0.103 Uiso 1 1 calc R . .
H7B H 0.8922 -0.0882 0.9683 0.103 Uiso 1 1 calc R . .
C8 C 0.1835(5) 0.2500 0.1979(5) 0.0316(10) Uani 1 2 d S . .
C9 C 0.0219(5) 0.2500 0.0854(5) 0.0244(9) Uani 1 2 d S . .
C10 C -0.0967(5) 0.2500 0.1329(5) 0.0285(10) Uani 1 2 d S . .
H10 H -0.0764 0.2500 0.2370 0.034 Uiso 1 2 calc SR . .
C11 C -0.2447(5) 0.2500 0.0261(5) 0.0330(11) Uani 1 2 d S . .
C12 C -0.2758(5) 0.2500 -0.1260(5) 0.0343(11) Uani 1 2 d S . .
H12 H -0.3778 0.2500 -0.1982 0.041 Uiso 1 2 calc SR . .
C13 C -0.1567(5) 0.2500 -0.1720(5) 0.0289(10) Uani 1 2 d S . .
C14 C -0.0087(5) 0.2500 -0.0690(5) 0.0269(9) Uani 1 2 d S . .
H14 H 0.0721 0.2500 -0.1016 0.032 Uiso 1 2 calc SR . .
C15 C -0.0808(7) 0.2500 -0.3775(6) 0.0538(17) Uani 1 2 d S . .
C16 C -0.3742(7) 0.2500 0.0752(7) 0.073(3) Uani 1 2 d S . .
C17 C 0.6650(5) 0.1172(2) 0.4085(5) 0.0481(10) Uani 1 1 d . . .
H17 H 0.7005 0.1263 0.3319 0.058 Uiso 1 1 calc R . .
O2WA O -0.569(2) 0.0117(10) -0.1292(13) 0.082(5) Uani 0.25 1 d P . .
O2WB O -0.648(2) 0.1031(11) 0.025(2) 0.081(7) Uani 0.25 1 d P . .
O1WA O -0.3998(19) 0.0941(10) 0.0025(17) 0.078(5) Uani 0.25 1 d P . .
O3WA O 0.9080(17) -0.0280(16) 0.2932(16) 0.298(15) Uani 0.70 1 d P . .
O1WB O -0.6109(19) 0.0820(13) -0.050(3) 0.105(11) Uani 0.25 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'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 O4 119.92(16) . 1_655 ?
O1 Zn1 N2 114.76(10) . . ?
O4 Zn1 N2 98.65(10) 1_655 . ?
O1 Zn1 N2 114.76(10) . 4_565 ?
O4 Zn1 N2 98.65(10) 1_655 4_565 ?
N2 Zn1 N2 107.78(17) . 4_565 ?
C8 O1 Zn1 117.4(3) . . ?
C13 O2 C15 116.5(4) . . ?
C16 O4 Zn1 122.2(4) . 1_455 ?
C6 N1 C7 109.1(4) . . ?
C6 N1 C5 111.1(4) . . ?
C7 N1 C5 108.8(4) . . ?
C1 N2 C17 118.1(3) . . ?
C1 N2 Zn1 122.9(3) . . ?
C17 N2 Zn1 118.7(3) . . ?
N2 C1 C2 123.0(4) . . ?
C1 C2 C3 119.3(4) . . ?
C4 C3 C2 117.9(4) . . ?
C4 C3 C5 120.7(5) . . ?
C2 C3 C5 121.4(5) . . ?
C3 C4 C17 119.7(4) . . ?
N1 C5 C3 112.1(4) . . ?
N1 C6 C7 111.2(5) . 3_757 ?
N1 C7 C6 110.9(4) . 3_757 ?
O5 C8 O1 123.0(5) . . ?
O5 C8 C9 121.2(4) . . ?
O1 C8 C9 115.8(4) . . ?
C10 C9 C14 120.3(4) . . ?
C10 C9 C8 120.4(4) . . ?
C14 C9 C8 119.3(4) . . ?
C11 C10 C9 119.0(4) . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 C16 119.2(5) . . ?
C10 C11 C16 119.8(4) . . ?
C11 C12 C13 119.4(4) . . ?
O2 C13 C14 124.5(4) . . ?
O2 C13 C12 114.5(4) . . ?
C14 C13 C12 121.0(4) . . ?
C13 C14 C9 119.2(4) . . ?
O4 C16 O3 116.0(5) . 4_565 ?
O4 C16 O3 116.0(5) . . ?
O3 C16 O3 63.8(9) 4_565 . ?
O4 C16 C11 119.4(5) . . ?
O3 C16 C11 114.7(5) 4_565 . ?
O3 C16 C11 114.7(5) . . ?
N2 C17 C4 122.1(4) . . ?
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
Zn1 O1 1.921(4) . ?
Zn1 O4 1.958(3) 1_655 ?
Zn1 N2 2.045(3) . ?
Zn1 N2 2.045(3) 4_565 ?
O1 C8 1.259(6) . ?
O2 C13 1.368(5) . ?
O2 C15 1.438(6) . ?
O3 C16 1.367(8) . ?
O4 C16 1.226(7) . ?
O4 Zn1 1.958(3) 1_455 ?
O5 C8 1.221(6) . ?
N1 C6 1.470(7) . ?
N1 C7 1.475(6) . ?
N1 C5 1.496(6) . ?
N2 C1 1.340(5) . ?
N2 C17 1.347(5) . ?
C1 C2 1.367(6) . ?
C2 C3 1.397(7) . ?
C3 C4 1.381(7) . ?
C3 C5 1.511(6) . ?
C4 C17 1.382(6) . ?
C6 C7 1.514(7) 3_757 ?
C7 C6 1.514(7) 3_757 ?
C8 C9 1.499(6) . ?
C9 C10 1.394(6) . ?
C9 C14 1.408(6) . ?
C10 C11 1.385(7) . ?
C11 C12 1.385(7) . ?
C11 C16 1.503(7) . ?
C12 C13 1.388(6) . ?
C13 C14 1.373(6) . ?
C16 O3 1.367(8) 4_565 ?
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
O4 Zn1 O1 C8 180.0 1_655 . . . ?
N2 Zn1 O1 C8 62.83(10) . . . . ?
N2 Zn1 O1 C8 -62.83(10) 4_565 . . . ?
O1 Zn1 N2 C1 -69.0(3) . . . . ?
O4 Zn1 N2 C1 162.3(3) 1_655 . . . ?
N2 Zn1 N2 C1 60.2(3) 4_565 . . . ?
O1 Zn1 N2 C17 117.2(3) . . . . ?
O4 Zn1 N2 C17 -11.5(3) 1_655 . . . ?
N2 Zn1 N2 C17 -113.5(3) 4_565 . . . ?
C17 N2 C1 C2 0.9(6) . . . . ?
Zn1 N2 C1 C2 -172.9(3) . . . . ?
N2 C1 C2 C3 -0.2(6) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C1 C2 C3 C5 -179.1(4) . . . . ?
C2 C3 C4 C17 1.4(7) . . . . ?
C5 C3 C4 C17 179.5(4) . . . . ?
C6 N1 C5 C3 70.6(6) . . . . ?
C7 N1 C5 C3 -169.2(6) . . . . ?
C4 C3 C5 N1 77.9(6) . . . . ?
C2 C3 C5 N1 -104.1(6) . . . . ?
C7 N1 C6 C7 57.4(8) . . . 3_757 ?
C5 N1 C6 C7 177.4(5) . . . 3_757 ?
C6 N1 C7 C6 -57.3(8) . . . 3_757 ?
C5 N1 C7 C6 -178.6(6) . . . 3_757 ?
Zn1 O1 C8 O5 0.0 . . . . ?
Zn1 O1 C8 C9 180.0 . . . . ?
O5 C8 C9 C10 0.0 . . . . ?
O1 C8 C9 C10 180.0 . . . . ?
O5 C8 C9 C14 180.0 . . . . ?
O1 C8 C9 C14 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C11 180.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C16 180.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C16 C11 C12 C13 180.0 . . . . ?
C15 O2 C13 C14 0.0 . . . . ?
C15 O2 C13 C12 180.0 . . . . ?
C11 C12 C13 O2 180.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
O2 C13 C14 C9 180.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C8 C9 C14 C13 180.0 . . . . ?
Zn1 O4 C16 O3 36.0(5) 1_455 . . 4_565 ?
Zn1 O4 C16 O3 -36.0(5) 1_455 . . . ?
Zn1 O4 C16 C11 180.0 1_455 . . . ?
O3 O3 C16 O4 107.7(5) 4_565 . . . ?
O3 O3 C16 C11 -106.7(5) 4_565 . . . ?
C12 C11 C16 O4 180.0 . . . . ?
C10 C11 C16 O4 0.0 . . . . ?
C12 C11 C16 O3 -35.6(5) . . . 4_565 ?
C10 C11 C16 O3 144.4(5) . . . 4_565 ?
C12 C11 C16 O3 35.6(5) . . . . ?
C10 C11 C16 O3 -144.4(5) . . . . ?
C1 N2 C17 C4 -0.4(6) . . . . ?
Zn1 N2 C17 C4 173.6(3) . . . . ?
C3 C4 C17 N2 -0.7(7) . . . . ?
O1WA O1W O2WA O1WB -108.8(18) . . . . ?
O2WB O1W O2WA O1WB 21.1(16) . . . . ?
O2WA O1W O2WA O1WB 152.5(15) 3_455 . . . ?
O1WB O1W O2WA O1W -152.5(15) . . . 3_455 ?
O1WA O1W O2WA O1W 98.7(11) . . . 3_455 ?
O2WB O1W O2WA O1W -131.3(11) . . . 3_455 ?
O2WA O1W O2WA O1W 0.0 3_455 . . 3_455 ?
O2WA O1W O2WB O1WB -36(2) . . . . ?
O1WA O1W O2WB O1WB 90(2) . . . . ?
O2WA O1W O2WB O1WB -157(2) 3_455 . . . ?
O2WA O1W O1WB O2WB 150(2) . . . . ?
O1WA O1W O1WB O2WB -105(2) . . . . ?
O2WA O1W O1WB O2WB 46(5) 3_455 . . . ?
O1WA O1W O1WB O2WA 105.2(12) . . . . ?
O2WB O1W O1WB O2WA -150(2) . . . . ?
O2WA O1W O1WB O2WA -104(4) 3_455 . . . ?
O1W O2WB O1WB O2WA 59(3) . . . . ?
O1W O2WA O1WB O1W 29.7(16) 3_455 . . . ?
O1W O2WA O1WB O2WB -72(4) . . . . ?
O1W O2WA O1WB O2WB -43(4) 3_455 . . . ?
