#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/55/2215574.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_2215574
loop_
_publ_author_name
'Hu, Sheng'
'Zhang, Shu-Hua'
'Zeng, Ming-Hua'
_publ_section_title
;
 Poly[bis(μ₂-quinoline-3-carboxylato-κ²N:O)zinc(II)]
;
_journal_coeditor_code           KP2135
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2565
_journal_page_last               m2565
_journal_paper_doi               10.1107/S1600536807044868
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C10 H6 N O2)2]'
_chemical_formula_moiety         'C20 H12 N2 O4 Zn'
_chemical_formula_sum            'C20 H12 N2 O4 Zn'
_chemical_formula_weight         409.69
_chemical_name_systematic
;
Poly[bis(μ₂-quinoline-3-carboxylato-κ²N:O)zinc(II)]
;
_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                 114.2620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.7995(17)
_cell_length_b                   8.0475(5)
_cell_length_c                   15.2845(9)
_cell_measurement_reflns_used    3505
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      1.55
_cell_volume                     3229.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12965
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.9405
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.474
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0359
_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)+(0.0609P)²+2.5142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                3139
_reflns_number_total             3505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            kp2135.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2215574
_cod_database_fobs_code          2215574
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 0.126630(9) 0.87864(3) 0.431899(16) 0.02379(11) Uani d . 1
N N2 0.08079(7) 0.8761(2) 0.50917(13) 0.0245(4) Uani d . 1
O O4 0.07901(6) 1.0274(2) 0.80930(11) 0.0339(4) Uani d . 1
O O3 0.14500(7) 1.0907(2) 0.77747(13) 0.0414(4) Uani d . 1
C C19 0.10001(8) 0.9447(3) 0.59501(15) 0.0271(4) Uani d . 1
H H19A 0.1312 0.9988 0.6141 0.033 Uiso calc R 1
C C17 0.03160(9) 0.8594(3) 0.63348(16) 0.0297(5) Uani d . 1
H H17A 0.0155 0.8544 0.6752 0.036 Uiso calc R 1
C C16 0.00951(8) 0.7822(3) 0.54283(15) 0.0276(4) Uani d . 1
C C18 0.07678(8) 0.9417(3) 0.65969(15) 0.0265(4) Uani d . 1
C C20 0.10280(9) 1.0280(3) 0.75489(15) 0.0300(5) Uani d . 1
C C12 0.01183(9) 0.7247(3) 0.38800(15) 0.0305(5) Uani d . 1
H H12A 0.0278 0.7340 0.3462 0.037 Uiso calc R 1
C C14 -0.05816(10) 0.6271(3) 0.4220(2) 0.0411(6) Uani d . 1
H H14A -0.0889 0.5703 0.4019 0.049 Uiso calc R 1
C C11 0.03451(8) 0.7944(2) 0.48051(14) 0.0242(4) Uani d . 1
C C13 -0.03377(10) 0.6432(3) 0.35961(18) 0.0374(5) Uani d . 1
H H13A -0.0488 0.5979 0.2983 0.045 Uiso calc R 1
C C15 -0.03718(9) 0.6940(3) 0.51180(18) 0.0362(5) Uani d . 1
H H15A -0.0535 0.6819 0.5528 0.043 Uiso calc R 1
N N1 0.17247(7) 0.0863(2) 0.49329(13) 0.0232(3) Uani d . 1
O O1 0.16472(6) 0.67676(19) 0.47914(12) 0.0349(4) Uani d . 1
O O2 0.10349(7) 0.5261(2) 0.36969(13) 0.0435(4) Uani d . 1
C C8 0.17215(8) 0.3862(2) 0.49059(16) 0.0242(4) Uani d . 1
C C9 0.15142(8) 0.2295(2) 0.45446(15) 0.0244(4) Uani d . 1
H H9A 0.1210 0.2263 0.3998 0.029 Uiso calc R 1
C C10 0.14361(9) 0.5398(3) 0.44045(16) 0.0274(4) Uani d . 1
C C6 0.24106(8) 0.2430(3) 0.61467(15) 0.0256(4) Uani d . 1
C C7 0.21666(8) 0.3917(2) 0.57096(16) 0.0270(5) Uani d . 1
H H7A 0.2309 0.4937 0.5969 0.032 Uiso calc R 1
C C2 0.24291(9) -0.0598(3) 0.61506(17) 0.0326(5) Uani d . 1
H H2A 0.2283 -0.1611 0.5886 0.039 Uiso calc R 1
C C1 0.21828(8) 0.0899(2) 0.57371(15) 0.0233(4) Uani d . 1
C C3 0.28822(9) -0.0562(3) 0.69407(18) 0.0394(6) Uani d . 1
H H3A 0.3045 -0.1554 0.7204 0.047 Uiso calc R 1
C C4 0.31046(10) 0.0950(3) 0.7359(2) 0.0415(6) Uani d . 1
H H4A 0.3410 0.0951 0.7903 0.050 Uiso calc R 1
C C5 0.28758(8) 0.2421(3) 0.69749(17) 0.0345(5) Uani d . 1
H H5A 0.3026 0.3420 0.7257 0.041 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
O1 Zn1 O4 . 6_575 138.54(7) y
O1 Zn1 N1 . 1_565 110.34(7) y
O4 Zn1 N1 6_575 1_565 100.64(7) y
O1 Zn1 N2 . . 100.00(7) y
O4 Zn1 N2 6_575 . 100.73(7) y
N1 Zn1 N2 1_565 . 100.45(7) y
C19 N2 C11 . . 118.00(18) ?
C19 N2 Zn1 . . 116.85(14) ?
C11 N2 Zn1 . . 124.84(14) ?
C20 O4 Zn1 . 6_576 105.61(14) ?
N2 C19 C18 . . 124.6(2) ?
N2 C19 H19A . . 117.7 ?
C18 C19 H19A . . 117.7 ?
C18 C17 C16 . . 119.6(2) ?
C18 C17 H17A . . 120.2 ?
C16 C17 H17A . . 120.2 ?
C17 C16 C11 . . 118.84(19) ?
C17 C16 C15 . . 122.2(2) ?
C11 C16 C15 . . 119.0(2) ?
C17 C18 C19 . . 118.3(2) ?
C17 C18 C20 . . 122.9(2) ?
C19 C18 C20 . . 118.8(2) ?
O3 C20 O4 . . 123.6(2) ?
O3 C20 C18 . . 120.3(2) ?
O4 C20 C18 . . 116.2(2) ?
C13 C12 C11 . . 119.9(2) ?
C13 C12 H12A . . 120.1 ?
C11 C12 H12A . . 120.1 ?
C15 C14 C13 . . 120.6(2) ?
C15 C14 H14A . . 119.7 ?
C13 C14 H14A . . 119.7 ?
N2 C11 C12 . . 119.71(19) ?
N2 C11 C16 . . 120.66(18) ?
C12 C11 C16 . . 119.63(19) ?
C12 C13 C14 . . 120.7(2) ?
C12 C13 H13A . . 119.6 ?
C14 C13 H13A . . 119.6 ?
C14 C15 C16 . . 120.1(2) ?
C14 C15 H15A . . 119.9 ?
C16 C15 H15A . . 119.9 ?
C9 N1 C1 . . 118.26(18) ?
C9 N1 Zn1 . 1_545 113.89(14) ?
C1 N1 Zn1 . 1_545 127.47(14) ?
C10 O1 Zn1 . . 117.62(14) ?
C7 C8 C9 . . 118.22(18) ?
C7 C8 C10 . . 123.04(18) ?
C9 C8 C10 . . 118.7(2) ?
N1 C9 C8 . . 124.18(19) ?
N1 C9 H9A . . 117.9 ?
C8 C9 H9A . . 117.9 ?
O2 C10 O1 . . 125.8(2) ?
O2 C10 C8 . . 119.73(19) ?
O1 C10 C8 . . 114.51(19) ?
C7 C6 C1 . . 118.64(18) ?
C7 C6 C5 . . 122.1(2) ?
C1 C6 C5 . . 119.22(19) ?
C8 C7 C6 . . 120.00(18) ?
C8 C7 H7A . . 120.0 ?
C6 C7 H7A . . 120.0 ?
C3 C2 C1 . . 120.0(2) ?
C3 C2 H2A . . 120.0 ?
C1 C2 H2A . . 120.0 ?
N1 C1 C2 . . 120.02(19) ?
N1 C1 C6 . . 120.68(18) ?
C2 C1 C6 . . 119.30(19) ?
C2 C3 C4 . . 120.9(2) ?
C2 C3 H3A . . 119.5 ?
C4 C3 H3A . . 119.5 ?
C5 C4 C3 . . 120.5(2) ?
C5 C4 H4A . . 119.8 ?
C3 C4 H4A . . 119.8 ?
C4 C5 C6 . . 120.1(2) ?
C4 C5 H5A . . 120.0 ?
C6 C5 H5A . . 120.0 ?
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 O1 . 1.927(2) y
Zn1 O4 6_575 1.963(2) y
Zn1 N1 1_565 2.097(2) y
Zn1 N2 . 2.102(2) y
N2 C19 . 1.317(3) ?
N2 C11 . 1.386(3) ?
O4 C20 . 1.277(3) ?
O4 Zn1 6_576 1.9626(15) ?
O3 C20 . 1.227(3) ?
C19 C18 . 1.403(3) ?
C19 H19A . 0.9300 ?
C17 C18 . 1.365(3) ?
C17 C16 . 1.410(3) ?
C17 H17A . 0.9300 ?
C16 C11 . 1.414(3) ?
C16 C15 . 1.419(3) ?
C18 C20 . 1.505(3) ?
C12 C13 . 1.370(3) ?
C12 C11 . 1.408(3) ?
C12 H12A . 0.9300 ?
C14 C15 . 1.362(4) ?
C14 C13 . 1.404(4) ?
C14 H14A . 0.9300 ?
C13 H13A . 0.9300 ?
C15 H15A . 0.9300 ?
N1 C9 . 1.323(3) ?
N1 C1 . 1.385(3) ?
N1 Zn1 1_545 2.0974(17) ?
O1 C10 . 1.280(3) ?
O2 C10 . 1.221(3) ?
C8 C7 . 1.364(3) ?
C8 C9 . 1.407(3) ?
C8 C10 . 1.508(3) ?
C9 H9A . 0.9300 ?
C6 C7 . 1.410(3) ?
C6 C1 . 1.415(3) ?
C6 C5 . 1.415(3) ?
C7 H7A . 0.9300 ?
C2 C3 . 1.366(3) ?
C2 C1 . 1.409(3) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.401(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.365(3) ?
C4 H4A . 0.9300 ?
C5 H5A . 0.9300 ?
