#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/14/2211438.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_2211438
loop_
_publ_author_name
'Chuan-Bi Li'
'Yan-Wei Li'
'Wei Fang'
'Bo Liu'
_publ_section_title
catena-Poly[[[2-(2-furyl)-1H-imidazo[4,5-f][1,10]phenanthroline]zinc(II)]-μ-benzene-1,2-dicarboxylato]
_journal_coeditor_code           HB2213
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3541
_journal_page_last               m3543
_journal_paper_doi               10.1107/S1600536806049592
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C8 H4 O4) (C17 H10 N4 O)]'
_chemical_formula_moiety         'C25 H14 N4 O5 Zn'
_chemical_formula_sum            'C25 H14 N4 O5 Zn'
_chemical_formula_weight         515.77
_chemical_name_systematic
;
catena-Poly[[(2-(2-furyl)-1H-imidazo[4,5-f][1,10]phenanthroline)zinc(II)]-
μ-benzene-1,2-dicarboxylato]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 99.285(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.852(13)
_cell_length_b                   9.772(4)
_cell_length_c                   13.657(6)
_cell_measurement_reflns_used    2069
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      1.30
_cell_volume                     4195(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL (Bruker, 1998??? or Sheldrick, 1990)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       ω
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11154
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0501
_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)+(0.0803P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                2562
_reflns_number_total             4172
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2213.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211438
_cod_database_fobs_code          2211438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Zn Zn1 0.126525(16) 0.05840(5) 0.96106(4) 0.0485(2) Uani d . 1
C C11 0.06596(14) 0.2799(4) 0.9314(3) 0.0389(10) Uani d . 1
C C1 0.04012(15) -0.0776(4) 0.9018(3) 0.0507(12) Uani d . 1
H H1A 0.0548 -0.1602 0.9098 0.061 Uiso calc R 1
C C18 0.15842(14) -0.1214(4) 1.0763(3) 0.0431(10) Uani d . 1
C C6 0.00324(14) 0.4152(4) 0.8802(3) 0.0398(10) Uani d . 1
C C19 0.18798(13) -0.2119(4) 1.1431(3) 0.0424(10) Uani d . 1
C C7 0.04760(14) 0.4098(4) 0.9178(3) 0.0420(10) Uani d . 1
C C2 -0.00377(16) -0.0813(5) 0.8717(3) 0.0530(12) Uani d . 1
H H2A -0.0180 -0.1644 0.8617 0.064 Uiso calc R 1
C C14 -0.09717(16) 0.5609(4) 0.7897(3) 0.0505(12) Uani d . 1
C C4 -0.00313(14) 0.1631(4) 0.8745(3) 0.0417(10) Uani d . 1
C C5 -0.02086(14) 0.2978(4) 0.8615(3) 0.0424(10) Uani d . 1
C C12 0.04089(14) 0.1573(4) 0.9077(3) 0.0390(10) Uani d . 1
C C20 0.19105(13) -0.2069(4) 1.2467(3) 0.0438(11) Uani d . 1
C C13 -0.05959(15) 0.4805(5) 0.8244(3) 0.0462(11) Uani d . 1
C C10 0.13216(16) 0.3721(5) 0.9884(3) 0.0540(13) Uani d . 1
H H10A 0.1610 0.3597 1.0115 0.065 Uiso calc R 1
C C21 0.22315(15) -0.2812(5) 1.3048(4) 0.0581(13) Uani d . 1
H H21A 0.2263 -0.2760 1.3736 0.070 Uiso calc R 1
C C3 -0.02557(15) 0.0398(4) 0.8571(3) 0.0456(11) Uani d . 1
H H3A -0.0548 0.0402 0.8359 0.055 Uiso calc R 1
C C24 0.21518(15) -0.2939(5) 1.1008(4) 0.0552(12) Uani d . 1
H H24A 0.2128 -0.2983 1.0321 0.066 Uiso calc R 1
C C9 0.11623(16) 0.5046(5) 0.9775(4) 0.0575(13) Uani d . 1
H H9A 0.1339 0.5797 0.9943 0.069 Uiso calc R 1
C C8 0.07411(16) 0.5218(4) 0.9414(3) 0.0510(12) Uani d . 1
H H8A 0.0630 0.6097 0.9324 0.061 Uiso calc R 1
C C22 0.25021(16) -0.3622(6) 1.2609(5) 0.0731(17) Uani d . 1
H H22A 0.2714 -0.4119 1.3003 0.088 Uiso calc R 1
C C23 0.24612(16) -0.3702(6) 1.1599(5) 0.0706(16) Uani d . 1
H H23A 0.2641 -0.4267 1.1308 0.085 Uiso calc R 1
C C15 -0.13633(14) 0.5160(5) 0.7633(4) 0.0515(12) Uani d . 1
H H15A -0.1453 0.4254 0.7620 0.062 Uiso calc R 1
C C16 -0.1618(2) 0.6317(10) 0.7374(5) 0.107(3) Uani d . 1
H H16A -0.1911 0.6316 0.7168 0.128 Uiso calc R 1
C C17 -0.1372(3) 0.7398(8) 0.7472(6) 0.112(3) Uani d . 1
H H17A -0.1465 0.8291 0.7335 0.135 Uiso calc R 1
C C25 0.15789(14) -0.1371(4) 1.2958(3) 0.0438(11) Uani d . 1
O O3 0.15796(10) 0.0046(3) 1.0950(2) 0.0533(8) Uani d . 1
O O2 0.13730(11) -0.1683(3) 0.9988(3) 0.0674(10) Uani d . 1
O O1 -0.09435(16) 0.7010(4) 0.7820(4) 0.1039(15) Uani d . 1
O O5 0.11984(10) -0.1442(3) 1.2567(2) 0.0523(8) Uani d . 1
O O4 0.17038(10) -0.0806(3) 1.3784(2) 0.0576(9) Uani d . 1
N N2 0.10770(12) 0.2623(4) 0.9672(3) 0.0453(9) Uani d . 1
N N1 0.06206(11) 0.0366(3) 0.9195(3) 0.0429(9) Uani d . 1
N N4 -0.02130(12) 0.5299(3) 0.8578(3) 0.0458(9) Uani d . 1
N N3 -0.06106(11) 0.3415(4) 0.8251(2) 0.0448(9) Uani d . 1
H H3C -0.0830 0.2910 0.8063 0.054 Uiso calc R 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'
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
_geom_angle_publ_flag
O4 Zn1 O3 6 . 105.00(14) y
O4 Zn1 N1 6 . 129.19(14) y
O3 Zn1 N1 . . 123.66(14) y
O4 Zn1 N2 6 . 98.92(14) y
O3 Zn1 N2 . . 108.53(13) y
N1 Zn1 N2 . . 80.13(14) y
O4 Zn1 O2 6 . 98.21(13) y
O3 Zn1 O2 . . 60.44(12) y
N1 Zn1 O2 . . 93.96(13) y
N2 Zn1 O2 . . 161.69(14) y
N2 C11 C7 . . 122.0(4) ?
N2 C11 C12 . . 116.8(4) ?
C7 C11 C12 . . 121.2(4) ?
N1 C1 C2 . . 123.6(4) ?
N1 C1 H1A . . 118.2 ?
C2 C1 H1A . . 118.2 ?
O2 C18 O3 . . 120.7(4) ?
O2 C18 C19 . . 120.2(4) ?
O3 C18 C19 . . 118.8(4) ?
O2 C18 Zn1 . . 67.0(2) ?
O3 C18 Zn1 . . 54.2(2) ?
C19 C18 Zn1 . . 165.3(3) ?
N4 C6 C5 . . 110.9(4) ?
N4 C6 C7 . . 127.3(4) ?
C5 C6 C7 . . 121.7(4) ?
C24 C19 C20 . . 119.9(4) ?
C24 C19 C18 . . 117.8(4) ?
C20 C19 C18 . . 122.1(4) ?
C8 C7 C11 . . 117.3(4) ?
C8 C7 C6 . . 125.9(4) ?
C11 C7 C6 . . 116.8(4) ?
C3 C2 C1 . . 118.8(4) ?
C3 C2 H2A . . 120.6 ?
C1 C2 H2A . . 120.6 ?
C15 C14 O1 . . 112.4(4) ?
C15 C14 C13 . . 127.3(4) ?
O1 C14 C13 . . 120.3(5) ?
C3 C4 C12 . . 118.4(4) ?
C3 C4 C5 . . 126.1(4) ?
C12 C4 C5 . . 115.5(4) ?
N3 C5 C6 . . 105.6(4) ?
N3 C5 C4 . . 131.4(4) ?
C6 C5 C4 . . 123.0(4) ?
N1 C12 C4 . . 121.7(4) ?
N1 C12 C11 . . 116.6(4) ?
C4 C12 C11 . . 121.7(4) ?
C21 C20 C19 . . 118.8(4) ?
C21 C20 C25 . . 119.1(4) ?
C19 C20 C25 . . 121.7(4) ?
N4 C13 N3 . . 113.2(4) ?
N4 C13 C14 . . 125.7(4) ?
N3 C13 C14 . . 121.2(4) ?
N2 C10 C9 . . 122.5(5) ?
N2 C10 H10A . . 118.8 ?
C9 C10 H10A . . 118.8 ?
C22 C21 C20 . . 120.3(5) ?
C22 C21 H21A . . 119.8 ?
C20 C21 H21A . . 119.8 ?
C2 C3 C4 . . 119.0(4) ?
C2 C3 H3A . . 120.5 ?
C4 C3 H3A . . 120.5 ?
C19 C24 C23 . . 120.4(5) ?
C19 C24 H24A . . 119.8 ?
C23 C24 H24A . . 119.8 ?
C8 C9 C10 . . 118.3(5) ?
C8 C9 H9A . . 120.8 ?
C10 C9 H9A . . 120.8 ?
C9 C8 C7 . . 120.9(4) ?
C9 C8 H8A . . 119.5 ?
C7 C8 H8A . . 119.5 ?
C23 C22 C21 . . 120.5(5) ?
C23 C22 H22A . . 119.7 ?
C21 C22 H22A . . 119.7 ?
C22 C23 C24 . . 120.0(5) ?
C22 C23 H23A . . 120.0 ?
C24 C23 H23A . . 120.0 ?
C14 C15 C16 . . 106.5(6) ?
C14 C15 H15A . . 126.7 ?
C16 C15 H15A . . 126.7 ?
C17 C16 C15 . . 108.2(6) ?
C17 C16 H16A . . 125.9 ?
C15 C16 H16A . . 125.9 ?
C16 C17 O1 . . 110.2(6) ?
C16 C17 H17A . . 124.9 ?
O1 C17 H17A . . 124.9 ?
O5 C25 O4 . . 123.5(4) ?
O5 C25 C20 . . 119.3(4) ?
O4 C25 C20 . . 117.0(4) ?
C18 O3 Zn1 . . 95.2(3) ?
C18 O2 Zn1 . . 82.9(3) ?
C14 O1 C17 . . 102.7(5) ?
C25 O4 Zn1 . 6_556 114.6(3) ?
C10 N2 C11 . . 118.9(4) ?
C10 N2 Zn1 . . 128.1(3) ?
C11 N2 Zn1 . . 112.3(3) ?
C1 N1 C12 . . 118.4(4) ?
C1 N1 Zn1 . . 128.0(3) ?
C12 N1 Zn1 . . 113.6(3) ?
C13 N4 C6 . . 103.8(4) ?
C13 N3 C5 . . 106.5(4) ?
C13 N3 H3C . . 126.8 ?
C5 N3 H3C . . 126.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O4 6 1.945(3) y
Zn1 O3 . 2.009(3) y
Zn1 N1 . 2.051(4) y
Zn1 N2 . 2.086(4) y
Zn1 O2 . 2.287(3) y
Zn1 C18 . 2.466(4) ?
C11 N2 . 1.352(5) ?
C11 C7 . 1.397(6) ?
C11 C12 . 1.448(6) ?
C1 N1 . 1.319(5) ?
C1 C2 . 1.393(6) ?
C1 H1A . 0.9300 ?
C18 O2 . 1.246(5) y
C18 O3 . 1.258(5) y
C18 C19 . 1.491(6) ?
C6 N4 . 1.373(5) ?
C6 C5 . 1.381(6) ?
C6 C7 . 1.424(6) ?
C19 C24 . 1.374(6) ?
C19 C20 . 1.403(6) ?
C7 C8 . 1.388(6) ?
C2 C3 . 1.370(6) ?
C2 H2A . 0.9300 ?
C14 C15 . 1.317(6) ?
C14 O1 . 1.377(5) ?
C14 C13 . 1.446(6) ?
C4 C3 . 1.401(6) ?
C4 C12 . 1.403(6) ?
C4 C5 . 1.432(6) ?
C5 N3 . 1.365(5) ?
C12 N1 . 1.355(5) ?
C20 C21 . 1.393(6) ?
C20 C25 . 1.502(6) ?
C13 N4 . 1.322(6) ?
C13 N3 . 1.359(5) ?
C10 N2 . 1.331(6) ?
C10 C9 . 1.390(7) ?
C10 H10A . 0.9300 ?
C21 C22 . 1.377(7) ?
C21 H21A . 0.9300 ?
C3 H3A . 0.9300 ?
C24 C23 . 1.385(7) ?
C24 H24A . 0.9300 ?
C9 C8 . 1.363(7) ?
C9 H9A . 0.9300 ?
C8 H8A . 0.9300 ?
C22 C23 . 1.368(8) ?
C22 H22A . 0.9300 ?
C23 H23A . 0.9300 ?
C15 C16 . 1.404(8) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.308(10) ?
C16 H16A . 0.9300 ?
C17 O1 . 1.424(8) ?
C17 H17A . 0.9300 ?
C25 O5 . 1.245(5) y
C25 O4 . 1.262(5) y
O4 Zn1 6_556 1.945(3) ?
N3 H3C . 0.8600 ?
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
N3 H3C O5 5_557 0.86 1.96 2.792(5) 162
