#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/28/2222863.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_2222863
loop_
_publ_author_name
'Chen, Jin-Xi'
'Meng, Wei-Wei'
_publ_section_title
catena-Poly[zinc(II)-μ-aqua-κ²O:O-bis(μ-quinoline-4-carboxylato-κ²O:O')]
_journal_coeditor_code           RZ2342
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m873
_journal_paper_doi               10.1107/S1600536809025392
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C10 H6 N O2)2 (H2 O)]'
_chemical_formula_moiety         'C20 H14 N2 O5 Zn'
_chemical_formula_sum            'C20 H14 N2 O5 Zn'
_chemical_formula_weight         427.72
_chemical_name_systematic
;
catena-Poly[zinc(II)-μ-aqua-κ²O:O-bis(μ-quinoline-
4-carboxylato-κ²O:O')]
;
_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                 91.961(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.929(2)
_cell_length_b                   14.4025(13)
_cell_length_c                   7.5428(11)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.30
_cell_volume                     1620.9(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5552
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.820
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0375P)²+1.5104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                1741
_reflns_number_total             1831
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2342.cif
_cod_data_source_block           I
_cod_original_cell_volume        1620.8(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222863
_cod_database_fobs_code          2222863
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.5000 0.5000 0.5000 0.01513(10) Uani d S 1 . .
O O1 0.40680(9) 0.40753(9) 0.38283(15) 0.0330(3) Uani d . 1 . .
O O2 0.39589(8) 0.42662(9) 0.08731(15) 0.0325(3) Uani d . 1 . .
O O3 0.5000 0.58494(9) 0.2500 0.0162(3) Uani d S 1 . .
N N1 0.14620(8) 0.20508(9) 0.23221(16) 0.0219(3) Uani d . 1 . .
C C1 0.22399(11) 0.18428(10) 0.3075(2) 0.0224(3) Uani d . 1 . .
C C2 0.29962(10) 0.24374(10) 0.3085(2) 0.0214(3) Uani d . 1 . .
C C3 0.29358(10) 0.32726(10) 0.22272(18) 0.0179(3) Uani d . 1 . .
C C4 0.19859(11) 0.43283(11) 0.0286(2) 0.0266(3) Uani d . 1 . .
C C5 0.11735(13) 0.45081(12) -0.0528(2) 0.0342(4) Uani d . 1 . .
C C6 0.04541(12) 0.38852(14) -0.0379(2) 0.0353(4) Uani d . 1 . .
C C7 0.05608(11) 0.30808(13) 0.0555(2) 0.0293(3) Uani d . 1 . .
C C8 0.13929(10) 0.28722(10) 0.14128(19) 0.0200(3) Uani d . 1 . .
C C9 0.21217(9) 0.35055(10) 0.13033(18) 0.0185(3) Uani d . 1 . .
C C10 0.37322(9) 0.39320(10) 0.23183(19) 0.0193(3) Uani d . 1 . .
H H1 0.2299 0.1255 0.3648 0.027 Uiso d . 1 . .
H H2 0.3543 0.2252 0.3697 0.026 Uiso d . 1 . .
H H3 0.2469 0.4754 0.0182 0.032 Uiso d . 1 . .
H H4 0.1092 0.5063 -0.1217 0.041 Uiso d . 1 . .
H H5 -0.0115 0.4034 -0.0929 0.043 Uiso d . 1 . .
H H6 0.0073 0.2655 0.0619 0.035 Uiso d . 1 . .
H H7 0.5454 0.6264 0.2501 0.021 Uiso d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
O2 Zn1 O2 6_566 2_655 180.0 ?
O2 Zn1 O1 6_566 5_666 92.14(6) ?
O2 Zn1 O1 2_655 5_666 87.86(6) ?
O2 Zn1 O1 6_566 . 87.86(6) ?
O2 Zn1 O1 2_655 . 92.14(6) ?
O1 Zn1 O1 5_666 . 180.0 ?
O2 Zn1 O3 6_566 . 90.62(4) ?
O2 Zn1 O3 2_655 . 89.38(4) ?
O1 Zn1 O3 5_666 . 89.36(4) ?
O1 Zn1 O3 . . 90.64(4) ?
O2 Zn1 O3 6_566 5_666 89.38(4) ?
O2 Zn1 O3 2_655 5_666 90.62(4) ?
O1 Zn1 O3 5_666 5_666 90.64(4) ?
O1 Zn1 O3 . 5_666 89.36(4) ?
O3 Zn1 O3 . 5_666 180.00(6) ?
C10 O1 Zn1 . . 136.90(10) ?
C10 O2 Zn1 . 2_655 136.44(10) ?
Zn1 O3 Zn1 2_655 . 114.05(6) ?
Zn1 O3 H7 2_655 . 109.9 ?
Zn1 O3 H7 . . 112.4 ?
C1 N1 C8 . . 117.71(12) ?
N1 C1 C2 . . 123.96(14) ?
N1 C1 H1 . . 117.8 ?
C2 C1 H1 . . 118.2 ?
C3 C2 C1 . . 119.31(14) ?
C3 C2 H2 . . 120.8 ?
C1 C2 H2 . . 119.9 ?
C2 C3 C9 . . 118.77(13) ?
C2 C3 C10 . . 119.28(13) ?
C9 C3 C10 . . 121.94(13) ?
C5 C4 C9 . . 120.58(15) ?
C5 C4 H3 . . 120.3 ?
C9 C4 H3 . . 119.1 ?
C4 C5 C6 . . 120.78(16) ?
C4 C5 H4 . . 119.8 ?
C6 C5 H4 . . 119.4 ?
C7 C6 C5 . . 120.50(16) ?
C7 C6 H5 . . 120.1 ?
C5 C6 H5 . . 119.4 ?
C6 C7 C8 . . 120.20(15) ?
C6 C7 H6 . . 119.8 ?
C8 C7 H6 . . 120.0 ?
N1 C8 C7 . . 117.58(13) ?
N1 C8 C9 . . 122.53(13) ?
C7 C8 C9 . . 119.90(14) ?
C3 C9 C4 . . 124.42(13) ?
C3 C9 C8 . . 117.57(13) ?
C4 C9 C8 . . 118.01(14) ?
O1 C10 O2 . . 128.43(13) ?
O1 C10 C3 . . 115.72(13) ?
O2 C10 C3 . . 115.84(13) ?
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 O2 6_566 2.0090(11) ?
Zn1 O2 2_655 2.0090(11) ?
Zn1 O1 5_666 2.0991(11) ?
Zn1 O1 . 2.0991(11) ?
Zn1 O3 . 2.2478(7) ?
Zn1 O3 5_666 2.2478(7) ?
O1 C10 . 1.2459(18) ?
O2 C10 . 1.2489(18) ?
O2 Zn1 2_655 2.0090(11) ?
O3 Zn1 2_655 2.2478(7) ?
O3 H7 . 0.90 ?
N1 C1 . 1.310(2) ?
N1 C8 . 1.3695(19) ?
C1 C2 . 1.417(2) ?
C1 H1 . 0.95 ?
C2 C3 . 1.367(2) ?
C2 H2 . 0.96 ?
C3 C9 . 1.420(2) ?
C3 C10 . 1.5213(19) ?
C4 C5 . 1.365(3) ?
C4 C9 . 1.422(2) ?
C4 H3 . 0.95 ?
C5 C6 . 1.407(3) ?
C5 H4 . 0.96 ?
C6 C7 . 1.362(3) ?
C6 H5 . 0.96 ?
C7 C8 . 1.413(2) ?
C7 H6 . 0.95 ?
C8 C9 . 1.4244(19) ?
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
O3 H7 N1 3_555 0.90 1.89 2.7920(15) 174
