#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/85/2208573.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_2208573
loop_
_publ_author_name
'Ao, Wenjiang'
'Li, Zhaohui'
'Wang, Xuxu'
'Fu, Xianzhi'
_publ_section_title
catena-Poly[[(2,2'-diquinolyl-κ²N,N')zinc(II)]-μ-isophthalato-κ²O:O']
_journal_coeditor_code           CV2020
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m907
_journal_page_last               m909
_journal_paper_doi               10.1107/S1600536806010518
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C18 H12 N2) (C8 H4 O4)]'
_chemical_formula_moiety         'C26 H16 N2 O4 Zn'
_chemical_formula_sum            'C26 H16 N2 O4 Zn'
_chemical_formula_weight         485.78
_chemical_name_systematic
;
Poly[μ-isophthalato-O,O-[(2,2'-diquinolyl-N,N')zinc(II)]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.812(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.664(4)
_cell_length_b                   11.779(3)
_cell_length_c                   20.803(7)
_cell_measurement_reflns_used    15151
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     2112.1(13)
_computing_cell_refinement       teXsan
_computing_data_collection
'teXsan (Molecular Structure Corporation, 1999)'
_computing_data_reduction        teXsan
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Weissenberg IP'
_diffrn_measurement_method       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20895
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(teXsan; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0361
_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)+(0.0496P)²+0.6028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                3719
_reflns_number_total             4835
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv2020.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208573
_cod_database_fobs_code          2208573
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.06384(3) 0.66064(2) 0.390722(11) 0.04143(10) Uani d . 1
O O1 -0.0663(2) 0.56322(14) 0.33283(8) 0.0570(4) Uani d . 1
O O2 -0.2251(3) 0.70940(17) 0.32667(10) 0.0757(6) Uani d . 1
O O3 -0.1436(3) 0.27381(17) 0.16342(9) 0.0730(6) Uani d . 1
O O4 -0.3681(3) 0.2509(2) 0.10830(13) 0.0975(8) Uani d . 1
N N1 0.0266(2) 0.72153(15) 0.48144(9) 0.0427(4) Uani d . 1
N N2 0.1909(2) 0.54167(15) 0.44756(8) 0.0413(4) Uani d . 1
C C1 -0.0626(3) 0.81243(19) 0.49582(12) 0.0483(5) Uani d . 1
C C2 -0.1511(3) 0.8711(2) 0.44665(14) 0.0627(7) Uani d . 1
H H2 -0.1495 0.8480 0.4030 0.075 Uiso calc R 1
C C3 -0.2399(4) 0.9617(2) 0.46131(17) 0.0768(9) Uani d . 1
H H3 -0.2992 1.0011 0.4274 0.092 Uiso calc R 1
C C4 -0.2450(4) 0.9973(3) 0.52477(17) 0.0794(9) Uani d . 1
H H4 -0.3085 1.0598 0.5340 0.095 Uiso calc R 1
C C5 -0.1599(4) 0.9432(3) 0.57310(17) 0.0773(9) Uani d . 1
H H5 -0.1623 0.9689 0.6163 0.093 Uiso calc R 1
C C6 -0.0668(4) 0.8486(2) 0.56059(13) 0.0594(7) Uani d . 1
C C7 0.0225(5) 0.7882(3) 0.60869(13) 0.0749(9) Uani d . 1
H H7 0.0219 0.8104 0.6526 0.090 Uiso calc R 1
C C8 0.1098(4) 0.6985(2) 0.59393(12) 0.0657(8) Uani d . 1
H H8 0.1702 0.6579 0.6270 0.079 Uiso calc R 1
C C9 0.1098(3) 0.66624(18) 0.52895(10) 0.0445(5) Uani d . 1
C C10 0.2005(3) 0.56659(18) 0.51020(10) 0.0421(5) Uani d . 1
C C11 0.2911(3) 0.5020(2) 0.55634(11) 0.0520(6) Uani d . 1
H H11 0.2991 0.5234 0.6006 0.062 Uiso calc R 1
C C12 0.3673(3) 0.4087(2) 0.53782(12) 0.0553(6) Uani d . 1
H H12 0.4266 0.3637 0.5692 0.066 Uiso calc R 1
C C13 0.3583(3) 0.3791(2) 0.47231(12) 0.0491(5) Uani d . 1
C C14 0.4359(3) 0.2845(2) 0.44920(15) 0.0634(7) Uani d . 1
H H14 0.4962 0.2369 0.4788 0.076 Uiso calc R 1
C C15 0.4253(4) 0.2612(2) 0.38559(17) 0.0741(8) Uani d . 1
H H15 0.4783 0.1972 0.3708 0.089 Uiso calc R 1
C C16 0.3370(4) 0.3302(2) 0.34095(15) 0.0730(9) Uani d . 1
H H16 0.3311 0.3126 0.2962 0.088 Uiso calc R 1
C C17 0.2593(4) 0.4227(2) 0.36108(13) 0.0613(7) Uani d . 1
H H17 0.1992 0.4686 0.3305 0.074 Uiso calc R 1
C C18 0.2688(3) 0.44943(18) 0.42762(11) 0.0453(5) Uani d . 1
C C19 -0.2854(3) 0.29597(19) 0.15189(11) 0.0473(5) Uani d . 1
C C21 -0.1915(3) 0.6132(2) 0.31126(10) 0.0483(5) Uani d . 1
C C22 -0.3006(3) 0.54437(18) 0.26651(10) 0.0422(5) Uani d . 1
C C23 -0.2464(3) 0.45165(17) 0.23413(10) 0.0406(5) Uani d . 1
H H23 -0.1400 0.4310 0.2412 0.049 Uiso calc R 1
C C24 -0.3464(3) 0.38908(18) 0.19150(10) 0.0413(5) Uani d . 1
C C25 -0.5025(3) 0.4159(2) 0.18412(12) 0.0535(6) Uani d . 1
H H25 -0.5725 0.3718 0.1562 0.064 Uiso calc R 1
C C26 -0.5571(3) 0.5069(2) 0.21727(13) 0.0592(6) Uani d . 1
H H26 -0.6646 0.5247 0.2123 0.071 Uiso calc R 1
C C27 -0.4563(3) 0.5719(2) 0.25744(12) 0.0524(6) Uani d . 1
H H27 -0.4940 0.6358 0.2789 0.063 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
O3 Zn1 O1 2 . 105.53(8) yes
O3 Zn1 N1 2 . 113.10(9) yes
O1 Zn1 N1 . . 129.42(8) yes
O3 Zn1 N2 2 . 126.98(9) yes
O1 Zn1 N2 . . 101.29(8) yes
N1 Zn1 N2 . . 80.66(8) yes
C21 O1 Zn1 . . 111.45(15) yes
C19 O3 Zn1 . 2_545 115.85(16) yes
C9 N1 C1 . . 119.63(19) no
C9 N1 Zn1 . . 112.53(15) ?
C1 N1 Zn1 . . 127.70(16) no
C10 N2 C18 . . 119.32(19) ?
C10 N2 Zn1 . . 112.69(15) no
C18 N2 Zn1 . . 127.87(15) ?
N1 C1 C2 . . 120.4(2) no
N1 C1 C6 . . 120.8(2) ?
C2 C1 C6 . . 118.9(2) no
C3 C2 C1 . . 120.1(3) ?
C3 C2 H2 . . 119.9 no
C1 C2 H2 . . 119.9 ?
C2 C3 C4 . . 121.3(3) no
C2 C3 H3 . . 119.3 no
C4 C3 H3 . . 119.3 ?
C5 C4 C3 . . 119.9(3) no
C5 C4 H4 . . 120.0 no
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 121.0(3) no
C4 C5 H5 . . 119.5 no
C6 C5 H5 . . 119.5 ?
C7 C6 C5 . . 123.7(3) no
C7 C6 C1 . . 117.6(2) ?
C5 C6 C1 . . 118.8(3) no
C8 C7 C6 . . 121.2(2) ?
C8 C7 H7 . . 119.4 no
C6 C7 H7 . . 119.4 ?
C7 C8 C9 . . 119.0(3) no
C7 C8 H8 . . 120.5 ?
C9 C8 H8 . . 120.5 no
N1 C9 C8 . . 121.9(2) ?
N1 C9 C10 . . 116.87(19) no
C8 C9 C10 . . 121.2(2) ?
N2 C10 C11 . . 121.7(2) no
N2 C10 C9 . . 116.70(19) ?
C11 C10 C9 . . 121.6(2) no
C12 C11 C10 . . 120.0(2) ?
C12 C11 H11 . . 120.0 no
C10 C11 H11 . . 120.0 ?
C11 C12 C13 . . 119.8(2) no
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 no
C12 C13 C14 . . 123.1(2) ?
C12 C13 C18 . . 117.8(2) no
C14 C13 C18 . . 119.1(2) ?
C15 C14 C13 . . 120.6(3) no
C15 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 no
C14 C15 C16 . . 120.7(3) ?
C14 C15 H15 . . 119.6 no
C16 C15 H15 . . 119.6 ?
C17 C16 C15 . . 120.8(3) no
C17 C16 H16 . . 119.6 no
C15 C16 H16 . . 119.6 ?
C16 C17 C18 . . 119.7(3) no
C16 C17 H17 . . 120.2 no
C18 C17 H17 . . 120.2 ?
N2 C18 C17 . . 119.6(2) no
N2 C18 C13 . . 121.4(2) ?
C17 C18 C13 . . 119.1(2) no
O4 C19 O3 . . 122.8(2) yes
O4 C19 C24 . . 120.9(2) yes
O3 C19 C24 . . 116.1(2) yes
O2 C21 O1 . . 123.6(2) yes
O2 C21 C22 . . 120.9(2) yes
O1 C21 C22 . . 115.5(2) yes
C27 C22 C23 . . 119.4(2) ?
C27 C22 C21 . . 120.3(2) ?
C23 C22 C21 . . 120.3(2) ?
C24 C23 C22 . . 120.5(2) ?
C24 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
C25 C24 C23 . . 119.4(2) ?
C25 C24 C19 . . 120.1(2) ?
C23 C24 C19 . . 120.5(2) ?
C24 C25 C26 . . 120.1(2) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C27 C26 C25 . . 120.4(2) ?
C27 C26 H26 . . 119.8 ?
C25 C26 H26 . . 119.8 ?
C26 C27 C22 . . 120.1(2) ?
C26 C27 H27 . . 119.9 ?
C22 C27 H27 . . 119.9 ?
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 O3 2 1.9183(18) yes
Zn1 O1 . 1.9401(17) yes
Zn1 N1 . 2.0746(19) yes
Zn1 N2 . 2.0763(18) yes
O1 C21 . 1.275(3) yes
O2 C21 . 1.221(3) yes
O3 C19 . 1.255(3) yes
O3 Zn1 2_545 1.9183(18) yes
O4 C19 . 1.219(3) yes
N1 C9 . 1.333(3) no
N1 C1 . 1.371(3) no
N2 C10 . 1.330(3) no
N2 C18 . 1.365(3) no
C1 C2 . 1.397(4) no
C1 C6 . 1.417(3) ?
C2 C3 . 1.368(4) ?
C2 H2 . 0.9500 no
C3 C4 . 1.390(4) no
C3 H3 . 0.9500 ?
C4 C5 . 1.346(4) ?
C4 H4 . 0.9500 no
C5 C6 . 1.415(4) no
C5 H5 . 0.9500 ?
C6 C7 . 1.396(4) ?
C7 C8 . 1.353(4) no
C7 H7 . 0.9500 no
C8 C9 . 1.404(3) no
C8 H8 . 0.9500 ?
C9 C10 . 1.486(3) ?
C10 C11 . 1.402(3) no
C11 C12 . 1.358(4) ?
C11 H11 . 0.9500 no
C12 C13 . 1.401(4) no
C12 H12 . 0.9500 no
C13 C14 . 1.410(4) ?
C13 C18 . 1.416(3) no
C14 C15 . 1.346(4) ?
C14 H14 . 0.9500 no
C15 C16 . 1.402(4) no
C15 H15 . 0.9500 ?
C16 C17 . 1.368(4) no
C16 H16 . 0.9500 no
C17 C18 . 1.414(3) ?
C17 H17 . 0.9500 no
C19 C24 . 1.500(3) no
C21 C22 . 1.496(3) ?
C22 C27 . 1.382(3) no
C22 C23 . 1.390(3) ?
C23 C24 . 1.387(3) ?
C23 H23 . 0.9500 no
C24 C25 . 1.383(3) ?
C25 C26 . 1.384(4) ?
C25 H25 . 0.9500 no
C26 C27 . 1.378(4) ?
C26 H26 . 0.9500 no
C27 H27 . 0.9500 ?
