#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/29/2232909.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2232909
loop_
_publ_author_name
'Cheng, Xiao-Chun'
_publ_section_title
;
 catena-Poly[[(1,10-phenanthroline-κ²N,N')zinc]-μ-4-sulfonatobenzotriazolido-κ³N³,O:N¹]
;
_journal_coeditor_code           PV2482
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1758
_journal_paper_doi               10.1107/S160053681104743X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C6 H3 N3 O3 S) (C12 H8 N2)]'
_chemical_formula_moiety         'C18 H11 N5 O3 S Zn'
_chemical_formula_sum            'C18 H11 N5 O3 S Zn'
_chemical_formula_weight         442.75
_chemical_name_systematic
;
catena-Poly[[(1,10-phenanthroline-κ²N,N')zinc]-μ-
4-sulfonatobenzotriazolido-κ³N³,O:N¹]
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5562(19)
_cell_length_b                   25.903(3)
_cell_length_c                   8.9239(12)
_cell_measurement_reflns_used    2885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.74
_cell_volume                     3364.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0915
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            19596
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_T_max  0.7380
_exptl_absorpt_correction_T_min  0.7380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.701
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0453
_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)+(0.0628P)²+1.2933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                2895
_reflns_number_total             3819
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pv2482.cif
_cod_data_source_block           I
_cod_original_cell_volume        3364.8(8)
_cod_database_code               2232909
_cod_database_fobs_code          2232909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Zn Zn1 0.97927(3) 0.330127(13) 0.19495(5) 0.02895(17) Uani d . 1 1
N N5 0.8384(2) 0.34450(11) 0.1826(3) 0.0334(7) Uani d . 1 1
C C17 0.8148(2) 0.38273(12) 0.0857(4) 0.0333(8) Uani d . 1 1
C C9 0.9411(4) 0.47031(16) -0.1724(5) 0.0581(13) Uani d . 1 1
H H9 0.9313 0.4973 -0.2392 0.070 Uiso calc R 1 1
C C10 0.8673(3) 0.44934(14) -0.0912(5) 0.0454(10) Uani d . 1 1
C C13 0.7232(3) 0.39803(14) 0.0600(5) 0.0421(9) Uani d . 1 1
C C14 0.6559(3) 0.36901(16) 0.1331(5) 0.0497(11) Uani d . 1 1
H H14 0.5942 0.3767 0.1170 0.060 Uiso calc R 1 1
C C7 1.0419(3) 0.41028(15) -0.0526(5) 0.0459(10) Uani d . 1 1
H H7 1.1012 0.3977 -0.0398 0.055 Uiso calc R 1 1
C C18 0.8878(3) 0.40801(12) 0.0054(4) 0.0337(8) Uani d . 1 1
C C16 0.7712(3) 0.31927(15) 0.2529(5) 0.0420(9) Uani d . 1 1
H H16 0.7865 0.2937 0.3216 0.050 Uiso calc R 1 1
C C15 0.6784(3) 0.32995(16) 0.2270(6) 0.0508(12) Uani d . 1 1
H H15 0.6328 0.3105 0.2735 0.061 Uiso calc R 1 1
N N4 0.9732(2) 0.38901(11) 0.0256(4) 0.0356(7) Uani d . 1 1
S S1 1.10686(6) 0.40039(3) 0.37277(12) 0.0366(2) Uani d . 1 1
N N1 0.99027(19) 0.29840(10) 0.4183(3) 0.0279(6) Uani d . 1 1
N N2 0.9579(2) 0.25262(10) 0.4630(3) 0.0312(6) Uani d . 1 1
C C1 1.1157(2) 0.35655(11) 0.5213(4) 0.0293(7) Uani d . 1 1
C C2 1.1777(3) 0.35925(14) 0.6343(5) 0.0392(9) Uani d . 1 1
H H2 1.2171 0.3875 0.6391 0.047 Uiso calc R 1 1
C C3 1.1841(3) 0.32053(16) 0.7447(5) 0.0441(10) Uani d . 1 1
H H3 1.2267 0.3242 0.8217 0.053 Uiso calc R 1 1
O O1 1.10445(18) 0.36563(10) 0.2416(3) 0.0391(6) Uani d . 1 1
O O3 1.1878(2) 0.43226(10) 0.3728(4) 0.0511(8) Uani d . 1 1
O O2 1.0199(2) 0.42648(11) 0.3896(4) 0.0628(10) Uani d . 1 1
N N3 1.0018(2) 0.23706(11) 0.5874(3) 0.0307(6) Uani d . 1 1
C C6 1.0567(2) 0.31302(11) 0.5174(4) 0.0257(7) Uani d . 1 1
C C5 1.0640(2) 0.27433(12) 0.6254(4) 0.0294(7) Uani d . 1 1
C C4 1.1290(3) 0.27760(15) 0.7414(4) 0.0375(8) Uani d . 1 1
H H4 1.1344 0.2517 0.8130 0.045 Uiso calc R 1 1
C C12 0.7058(3) 0.44058(16) -0.0377(6) 0.0551(12) Uani d . 1 1
H H12 0.6456 0.4514 -0.0526 0.066 Uiso calc R 1 1
C C11 0.7738(3) 0.46542(16) -0.1083(6) 0.0581(13) Uani d . 1 1
H H11 0.7602 0.4935 -0.1692 0.070 Uiso calc R 1 1
C C8 1.0273(3) 0.45068(18) -0.1525(6) 0.0553(12) Uani d . 1 1
H H8 1.0764 0.4644 -0.2059 0.066 Uiso calc R 1 1
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N3 Zn1 O1 7_565 . 109.52(12)
N3 Zn1 N5 7_565 . 106.80(12)
O1 Zn1 N5 . . 142.30(11)
N3 Zn1 N4 7_565 . 106.53(12)
O1 Zn1 N4 . . 82.14(11)
N5 Zn1 N4 . . 78.21(11)
N3 Zn1 N1 7_565 . 95.67(11)
O1 Zn1 N1 . . 85.34(11)
N5 Zn1 N1 . . 100.92(11)
N4 Zn1 N1 . . 157.12(11)
C16 N5 C17 . . 118.1(3)
C16 N5 Zn1 . . 127.5(3)
C17 N5 Zn1 . . 114.4(2)
N5 C17 C13 . . 123.2(4)
N5 C17 C18 . . 117.5(3)
C13 C17 C18 . . 119.3(3)
C8 C9 C10 . . 119.4(4)
C8 C9 H9 . . 120.3
C10 C9 H9 . . 120.3
C9 C10 C18 . . 116.6(4)
C9 C10 C11 . . 124.0(4)
C18 C10 C11 . . 119.3(4)
C14 C13 C17 . . 115.8(4)
C14 C13 C12 . . 125.3(4)
C17 C13 C12 . . 118.9(4)
C15 C14 C13 . . 121.4(4)
C15 C14 H14 . . 119.3
C13 C14 H14 . . 119.3
N4 C7 C8 . . 122.0(4)
N4 C7 H7 . . 119.0
C8 C7 H7 . . 119.0
N4 C18 C10 . . 123.7(4)
N4 C18 C17 . . 116.6(3)
C10 C18 C17 . . 119.6(3)
N5 C16 C15 . . 122.3(4)
N5 C16 H16 . . 118.9
C15 C16 H16 . . 118.9
C14 C15 C16 . . 119.0(4)
C14 C15 H15 . . 120.5
C16 C15 H15 . . 120.5
C7 N4 C18 . . 117.9(3)
C7 N4 Zn1 . . 128.9(3)
C18 N4 Zn1 . . 113.0(2)
O3 S1 O2 . . 116.73(18)
O3 S1 O1 . . 111.69(17)
O2 S1 O1 . . 110.3(2)
O3 S1 C1 . . 108.17(18)
O2 S1 C1 . . 106.83(18)
O1 S1 C1 . . 101.91(15)
N2 N1 C6 . . 107.6(3)
N2 N1 Zn1 . . 125.9(2)
C6 N1 Zn1 . . 123.0(2)
N1 N2 N3 . . 110.2(3)
C2 C1 C6 . . 117.6(3)
C2 C1 S1 . . 125.4(3)
C6 C1 S1 . . 116.9(3)
C1 C2 C3 . . 121.9(3)
C1 C2 H2 . . 119.1
C3 C2 H2 . . 119.1
C4 C3 C2 . . 121.5(4)
C4 C3 H3 . . 119.2
C2 C3 H3 . . 119.2
S1 O1 Zn1 . . 116.64(16)
N2 N3 C5 . . 108.0(3)
N2 N3 Zn1 . 7_566 125.1(2)
C5 N3 Zn1 . 7_566 126.9(2)
N1 C6 C5 . . 107.6(3)
N1 C6 C1 . . 131.8(3)
C5 C6 C1 . . 120.5(3)
N3 C5 C6 . . 106.6(3)
N3 C5 C4 . . 132.2(3)
C6 C5 C4 . . 121.1(3)
C3 C4 C5 . . 117.3(3)
C3 C4 H4 . . 121.3
C5 C4 H4 . . 121.3
C11 C12 C13 . . 121.9(4)
C11 C12 H12 . . 119.1
C13 C12 H12 . . 119.1
C12 C11 C10 . . 120.9(4)
C12 C11 H11 . . 119.6
C10 C11 H11 . . 119.6
C9 C8 C7 . . 120.3(4)
C9 C8 H8 . . 119.9
C7 C8 H8 . . 119.9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 N3 7_565 2.014(3)
Zn1 O1 . 2.083(3)
Zn1 N5 . 2.086(3)
Zn1 N4 . 2.149(3)
Zn1 N1 . 2.162(3)
N5 C16 . 1.334(5)
N5 C17 . 1.359(5)
C17 C13 . 1.410(5)
C17 C18 . 1.440(5)
C9 C8 . 1.365(7)
C9 C10 . 1.405(7)
C9 H9 . 0.9300
C10 C18 . 1.407(5)
C10 C11 . 1.431(6)
C13 C14 . 1.397(6)
C13 C12 . 1.427(6)
C14 C15 . 1.354(7)
C14 H14 . 0.9300
C7 N4 . 1.338(5)
C7 C8 . 1.391(6)
C7 H7 . 0.9300
C18 N4 . 1.349(5)
C16 C15 . 1.398(6)
C16 H16 . 0.9300
C15 H15 . 0.9300
S1 O3 . 1.439(3)
S1 O2 . 1.443(3)
S1 O1 . 1.477(3)
S1 C1 . 1.750(4)
N1 N2 . 1.337(4)
N1 C6 . 1.364(4)
N2 N3 . 1.343(4)
C1 C2 . 1.355(5)
C1 C6 . 1.418(4)
C2 C3 . 1.409(6)
C2 H2 . 0.9300
C3 C4 . 1.372(5)
C3 H3 . 0.9300
N3 C5 . 1.366(4)
N3 Zn1 7_566 2.014(3)
C6 C5 . 1.395(4)
C5 C4 . 1.405(5)
C4 H4 . 0.9300
C12 C11 . 1.338(7)
C12 H12 . 0.9300
C11 H11 . 0.9300
C8 H8 . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C9 H9 O2 5_765 0.93 2.49 3.351(5) 154
C12 H12 O2 8_755 0.93 2.55 3.369(5) 148
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N3 Zn1 N5 C16 7_565 . 70.4(3)
O1 Zn1 N5 C16 . . -125.6(3)
N4 Zn1 N5 C16 . . 174.3(3)
N1 Zn1 N5 C16 . . -29.0(3)
N3 Zn1 N5 C17 7_565 . -106.6(2)
O1 Zn1 N5 C17 . . 57.5(3)
N4 Zn1 N5 C17 . . -2.6(2)
N1 Zn1 N5 C17 . . 154.0(2)
C16 N5 C17 C13 . . 2.1(5)
Zn1 N5 C17 C13 . . 179.4(3)
C16 N5 C17 C18 . . -177.2(3)
Zn1 N5 C17 C18 . . 0.0(4)
C8 C9 C10 C18 . . -1.1(6)
C8 C9 C10 C11 . . -177.1(4)
N5 C17 C13 C14 . . -4.2(5)
C18 C17 C13 C14 . . 175.2(3)
N5 C17 C13 C12 . . 176.5(3)
C18 C17 C13 C12 . . -4.2(5)
C17 C13 C14 C15 . . 2.3(6)
C12 C13 C14 C15 . . -178.3(4)
C9 C10 C18 N4 . . 1.6(6)
C11 C10 C18 N4 . . 177.9(4)
C9 C10 C18 C17 . . -176.5(3)
C11 C10 C18 C17 . . -0.2(5)
N5 C17 C18 N4 . . 4.5(5)
C13 C17 C18 N4 . . -174.8(3)
N5 C17 C18 C10 . . -177.2(3)
C13 C17 C18 C10 . . 3.4(5)
C17 N5 C16 C15 . . 1.8(6)
Zn1 N5 C16 C15 . . -175.0(3)
C13 C14 C15 C16 . . 1.2(7)
N5 C16 C15 C14 . . -3.5(7)
C8 C7 N4 C18 . . -0.2(6)
C8 C7 N4 Zn1 . . -175.8(3)
C10 C18 N4 C7 . . -1.0(5)
C17 C18 N4 C7 . . 177.2(3)
C10 C18 N4 Zn1 . . 175.3(3)
C17 C18 N4 Zn1 . . -6.6(4)
N3 Zn1 N4 C7 7_565 . -75.0(3)
O1 Zn1 N4 C7 . . 33.1(3)
N5 Zn1 N4 C7 . . -179.2(4)
N1 Zn1 N4 C7 . . 90.6(4)
N3 Zn1 N4 C18 7_565 . 109.2(3)
O1 Zn1 N4 C18 . . -142.6(3)
N5 Zn1 N4 C18 . . 5.0(2)
N1 Zn1 N4 C18 . . -85.2(4)
N3 Zn1 N1 N2 7_565 . -39.2(3)
O1 Zn1 N1 N2 . . -148.4(3)
N5 Zn1 N1 N2 . . 69.1(3)
N4 Zn1 N1 N2 . . 154.7(3)
N3 Zn1 N1 C6 7_565 . 117.1(3)
O1 Zn1 N1 C6 . . 7.9(3)
N5 Zn1 N1 C6 . . -134.6(3)
N4 Zn1 N1 C6 . . -49.0(4)
C6 N1 N2 N3 . . -0.4(4)
Zn1 N1 N2 N3 . . 158.8(2)
O3 S1 C1 C2 . . 12.6(4)
O2 S1 C1 C2 . . -113.8(4)
O1 S1 C1 C2 . . 130.4(3)
O3 S1 C1 C6 . . -163.3(3)
O2 S1 C1 C6 . . 70.3(3)
O1 S1 C1 C6 . . -45.5(3)
C6 C1 C2 C3 . . 0.0(6)
S1 C1 C2 C3 . . -175.9(3)
C1 C2 C3 C4 . . 1.3(7)
O3 S1 O1 Zn1 . . -165.49(16)
O2 S1 O1 Zn1 . . -33.9(2)
C1 S1 O1 Zn1 . . 79.25(19)
N3 Zn1 O1 S1 7_565 . -152.98(16)
N5 Zn1 O1 S1 . . 43.2(3)
N4 Zn1 O1 S1 . . 102.19(18)
N1 Zn1 O1 S1 . . -58.61(17)
N1 N2 N3 C5 . . 0.7(4)
N1 N2 N3 Zn1 . 7_566 -178.7(2)
N2 N1 C6 C5 . . 0.0(4)
Zn1 N1 C6 C5 . . -160.0(2)
N2 N1 C6 C1 . . 177.1(3)
Zn1 N1 C6 C1 . . 17.1(5)
C2 C1 C6 N1 . . -177.8(4)
S1 C1 C6 N1 . . -1.6(5)
C2 C1 C6 C5 . . -1.0(5)
S1 C1 C6 C5 . . 175.3(3)
N2 N3 C5 C6 . . -0.7(4)
Zn1 N3 C5 C6 7_566 . 178.7(2)
N2 N3 C5 C4 . . -178.1(4)
Zn1 N3 C5 C4 7_566 . 1.3(6)
N1 C6 C5 N3 . . 0.5(4)
C1 C6 C5 N3 . . -177.1(3)
N1 C6 C5 C4 . . 178.2(3)
C1 C6 C5 C4 . . 0.6(5)
C2 C3 C4 C5 . . -1.6(6)
N3 C5 C4 C3 . . 177.7(4)
C6 C5 C4 C3 . . 0.7(6)
C14 C13 C12 C11 . . -177.5(4)
C17 C13 C12 C11 . . 1.8(6)
C13 C12 C11 C10 . . 1.5(7)
C9 C10 C11 C12 . . 173.7(5)
C18 C10 C11 C12 . . -2.3(6)
C10 C9 C8 C7 . . 0.0(7)
N4 C7 C8 C9 . . 0.7(7)
