#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:03:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179738 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003481.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_7003481
loop_
_publ_author_name
'Feller, Russell K.'
'Cheetham, Anthony K.'
_publ_section_title
;
 Polytypism, homochirality, interpenetration, and hydrogen-bonding in
 transition metal (Mn(ii), Ni(ii), Cu(ii), Zn(ii))
 5-hydroxyisophthalate coordination polymers containing
 4,4′-bipyridyl
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2034
_journal_page_last               2042
_journal_paper_doi               10.1039/b716454h
_journal_year                    2008
_chemical_formula_sum            'C26 H22 N2 O13 Zn2'
_chemical_formula_weight         701.20
_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                100.587(3)
_cell_angle_beta                 97.165(3)
_cell_angle_gamma                112.381(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4720(14)
_cell_length_b                   9.6175(18)
_cell_length_c                   10.1060(19)
_cell_measurement_reflns_used    980
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.37
_cell_volume                     644.8(2)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5163
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2485
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0439
_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)+(0.0544P)²+0.9004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                2033
_reflns_number_total             2485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716454h.txt
_cod_data_source_block           znhipam
_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               7003481
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
Zn1 Zn 0.95757(6) 0.68083(5) 1.03226(4) 0.03980(19) Uani 1 1 d . . .
N1 N 0.8025(4) 0.6177(3) 0.8348(3) 0.0308(6) Uani 1 1 d . . .
O3 O 1.8461(4) 1.4829(3) 1.0836(2) 0.0361(6) Uani 1 1 d . . .
O4 O 1.1971(4) 0.9759(3) 0.9942(3) 0.0379(6) Uani 1 1 d . . .
O5 O 1.2216(4) 0.8238(3) 1.1280(3) 0.0369(6) Uani 1 1 d . . .
O2 O 1.9261(4) 1.6059(3) 1.3051(3) 0.0481(7) Uani 1 1 d . . .
O1 O 1.7713(4) 1.1471(3) 1.5245(3) 0.0436(7) Uani 1 1 d . . .
O6 O 0.7951(5) 0.7936(4) 1.1165(3) 0.0477(7) Uani 1 1 d D . .
O7 O 0.9193(18) 0.9411(12) 1.3952(9) 0.105(4) Uani 0.50 1 d PD . .
HWC H 1.036(5) 0.967(11) 1.399(13) 0.08(3) Uiso 0.50 1 d PD . .
HWD H 0.903(13) 1.005(9) 1.449(9) 0.08(3) Uiso 0.50 1 d PD . .
C8 C 1.2847(5) 0.9530(4) 1.0950(3) 0.0273(7) Uani 1 1 d . . .
C6 C 1.5692(5) 1.2173(4) 1.1508(3) 0.0259(7) Uani 1 1 d D . .
C2 C 0.7091(6) 0.6734(4) 0.6230(4) 0.0345(8) Uani 1 1 d D . .
C10 C 1.7062(5) 1.1756(4) 1.4027(3) 0.0308(8) Uani 1 1 d . . .
C9 C 1.5426(5) 1.0570(4) 1.3122(3) 0.0302(8) Uani 1 1 d D . .
C7 C 1.4716(5) 1.0783(4) 1.1869(3) 0.0266(7) Uani 1 1 d . . .
C3 C 0.5649(5) 0.5246(4) 0.5702(3) 0.0289(7) Uani 1 1 d . . .
C13 C 1.8427(5) 1.4871(4) 1.2106(3) 0.0289(7) Uani 1 1 d . . .
C12 C 1.7328(5) 1.3359(4) 1.2434(3) 0.0271(7) Uani 1 1 d . . .
C11 C 1.7994(5) 1.3141(4) 1.3698(3) 0.0310(8) Uani 1 1 d D . .
C1 C 0.8245(6) 0.7156(4) 0.7554(4) 0.0349(8) Uani 1 1 d D . .
C4 C 0.5442(7) 0.4233(5) 0.6542(4) 0.0481(11) Uani 1 1 d D . .
C5 C 0.6624(7) 0.4735(5) 0.7843(4) 0.0504(11) Uani 1 1 d D . .
HWA H 0.837(8) 0.828(6) 1.196(2) 0.082(14) Uiso 1 1 d D . .
H1 H 0.920(6) 0.816(4) 0.791(5) 0.055(7) Uiso 1 1 d D . .
H6 H 1.528(6) 1.235(4) 1.069(3) 0.033(6) Uiso 1 1 d D . .
H11 H 1.904(5) 1.385(4) 1.439(3) 0.033(6) Uiso 1 1 d D . .
H2 H 0.739(7) 0.753(5) 0.578(4) 0.055(7) Uiso 1 1 d D . .
H9 H 1.477(5) 0.964(3) 1.335(4) 0.033(6) Uiso 1 1 d D . .
H4 H 0.458(6) 0.319(4) 0.626(5) 0.055(7) Uiso 1 1 d D . .
HWB H 0.804(9) 0.860(5) 1.079(6) 0.082(14) Uiso 1 1 d D . .
H3 H 1.850(8) 1.226(6) 1.581(5) 0.062(16) Uiso 1 1 d . . .
H5 H 0.655(7) 0.400(5) 0.834(4) 0.055(7) Uiso 1 1 d 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'
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'
N N 0.0061 0.0033 '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 Zn1 O3 117.03(11) . 1_445 ?
O5 Zn1 N1 134.68(11) . . ?
O3 Zn1 N1 100.40(11) 1_445 . ?
O5 Zn1 O6 100.57(12) . . ?
O3 Zn1 O6 101.15(12) 1_445 . ?
N1 Zn1 O6 95.96(12) . . ?
C1 N1 C5 117.6(3) . . ?
C1 N1 Zn1 123.2(2) . . ?
C5 N1 Zn1 119.1(2) . . ?
C13 O3 Zn1 118.1(2) . 1_665 ?
C8 O5 Zn1 114.8(2) . . ?
C10 O1 H3 113(4) . . ?
Zn1 O6 HWA 111(5) . . ?
Zn1 O6 HWB 107(5) . . ?
HWA O6 HWB 111(6) . . ?
HWC O7 HWD 109(4) . . ?
O4 C8 O5 122.7(3) . . ?
O4 C8 C7 121.4(3) . . ?
O5 C8 C7 115.9(3) . . ?
C12 C6 C7 119.4(3) . . ?
C12 C6 H6 118(3) . . ?
C7 C6 H6 123(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 126(3) . . ?
C1 C2 H2 114(3) . . ?
C11 C10 O1 122.4(3) . . ?
C11 C10 C9 120.5(3) . . ?
O1 C10 C9 117.1(3) . . ?
C10 C9 C7 119.7(3) . . ?
C10 C9 H9 121(2) . . ?
C7 C9 H9 119(2) . . ?
C9 C7 C6 120.2(3) . . ?
C9 C7 C8 118.9(3) . . ?
C6 C7 C8 120.9(3) . . ?
C2 C3 C4 116.6(3) . . ?
C2 C3 C3 121.7(4) . 2_666 ?
C4 C3 C3 121.6(4) . 2_666 ?
O2 C13 O3 124.2(3) . . ?
O2 C13 C12 119.2(3) . . ?
O3 C13 C12 116.6(3) . . ?
C6 C12 C11 119.8(3) . . ?
C6 C12 C13 121.8(3) . . ?
C11 C12 C13 118.5(3) . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 113(2) . . ?
C12 C11 H11 127(2) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118(3) . . ?
C2 C1 H1 119(3) . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 117(3) . . ?
C3 C4 H4 123(3) . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 H5 119(3) . . ?
C4 C5 H5 118(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
Zn1 O5 1.920(2) . ?
Zn1 O3 1.962(2) 1_445 ?
Zn1 N1 2.034(3) . ?
Zn1 O6 2.072(3) . ?
N1 C1 1.322(5) . ?
N1 C5 1.335(5) . ?
O3 C13 1.280(4) . ?
O3 Zn1 1.962(2) 1_665 ?
O4 C8 1.241(4) . ?
O5 C8 1.274(4) . ?
O2 C13 1.230(4) . ?
O1 C10 1.380(4) . ?
O1 H3 0.82(5) . ?
O6 HWA 0.78(2) . ?
O6 HWB 0.78(2) . ?
O7 HWC 0.80(2) . ?
O7 HWD 0.80(2) . ?
C8 C7 1.500(4) . ?
C6 C12 1.390(5) . ?
C6 C7 1.398(5) . ?
C6 H6 0.92(3) . ?
C2 C3 1.376(5) . ?
C2 C1 1.395(5) . ?
C2 H2 0.93(3) . ?
C10 C11 1.373(5) . ?
C10 C9 1.381(5) . ?
C9 C7 1.392(5) . ?
C9 H9 0.93(3) . ?
C3 C4 1.384(5) . ?
C3 C3 1.496(7) 2_666 ?
C13 C12 1.495(5) . ?
C12 C11 1.394(5) . ?
C11 H11 0.92(3) . ?
C1 H1 0.93(4) . ?
C4 C5 1.376(6) . ?
C4 H4 0.93(4) . ?
C5 H5 0.93(4) . ?
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 HWA O7 0.78(2) 2.00(2) 2.772(9) 170(6) .
O6 HWB O4 0.78(2) 1.87(2) 2.645(4) 172(6) 2_777
O1 H3 O2 0.82(5) 1.87(5) 2.675(4) 167(5) 2_988
O7 HWD O1 0.80(2) 2.06(4) 2.817(9) 158(10) 1_455
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
O5 Zn1 N1 C1 -34.8(4) . . . . ?
O3 Zn1 N1 C1 178.9(3) 1_445 . . . ?
O6 Zn1 N1 C1 76.4(3) . . . . ?
O5 Zn1 N1 C5 149.5(3) . . . . ?
O3 Zn1 N1 C5 3.3(4) 1_445 . . . ?
O6 Zn1 N1 C5 -99.2(3) . . . . ?
O3 Zn1 O5 C8 -177.4(2) 1_445 . . . ?
N1 Zn1 O5 C8 40.5(3) . . . . ?
O6 Zn1 O5 C8 -69.0(3) . . . . ?
Zn1 O5 C8 O4 -11.2(4) . . . . ?
Zn1 O5 C8 C7 168.1(2) . . . . ?
C11 C10 C9 C7 -0.1(6) . . . . ?
O1 C10 C9 C7 -179.3(3) . . . . ?
C10 C9 C7 C6 2.0(5) . . . . ?
C10 C9 C7 C8 -175.3(3) . . . . ?
C12 C6 C7 C9 -2.5(5) . . . . ?
C12 C6 C7 C8 174.8(3) . . . . ?
O4 C8 C7 C9 167.8(3) . . . . ?
O5 C8 C7 C9 -11.4(5) . . . . ?
O4 C8 C7 C6 -9.5(5) . . . . ?
O5 C8 C7 C6 171.3(3) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C1 C2 C3 C3 178.7(4) . . . 2_666 ?
Zn1 O3 C13 O2 -9.2(5) 1_665 . . . ?
Zn1 O3 C13 C12 172.1(2) 1_665 . . . ?
C7 C6 C12 C11 1.0(5) . . . . ?
C7 C6 C12 C13 -179.8(3) . . . . ?
O2 C13 C12 C6 150.2(4) . . . . ?
O3 C13 C12 C6 -31.0(5) . . . . ?
O2 C13 C12 C11 -30.6(5) . . . . ?
O3 C13 C12 C11 148.2(3) . . . . ?
O1 C10 C11 C12 177.7(3) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C6 C12 C11 C10 1.0(5) . . . . ?
C13 C12 C11 C10 -178.3(3) . . . . ?
C5 N1 C1 C2 -0.4(6) . . . . ?
Zn1 N1 C1 C2 -176.1(3) . . . . ?
C3 C2 C1 N1 0.1(6) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C3 C4 C5 -178.2(5) 2_666 . . . ?
C1 N1 C5 C4 0.9(7) . . . . ?
Zn1 N1 C5 C4 176.8(4) . . . . ?
C3 C4 C5 N1 -1.3(8) . . . . ?
