#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/11/2221127.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_2221127
loop_
_publ_author_name
'Yu, Shan-Shan'
'Zhou, Hong'
'Xian, Hua'
'Tian, Zheng-Fang'
_publ_section_title
;
 catena-Poly[[diaquabis(diphenylacetato)zinc(II)]-μ-4,4'-bipyridine]
;
_journal_coeditor_code           LH2759
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m285
_journal_paper_doi               10.1107/S1600536809004450
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C14 H11 O2)2 (C10 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C38 H34 N2 O6 Zn'
_chemical_formula_sum            'C38 H34 N2 O6 Zn'
_chemical_formula_weight         680.04
_chemical_name_systematic
;
catena-Poly[[diaquabis(diphenylacetato)zinc(II)]-μ-4,4'-bipyridine]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.522(4)
_cell_angle_beta                 103.273(5)
_cell_angle_gamma                103.450(4)
_cell_formula_units_Z            1
_cell_length_a                   5.7536(13)
_cell_length_b                   11.882(3)
_cell_length_c                   12.229(3)
_cell_measurement_reflns_used    924
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.23
_cell_volume                     773.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and 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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3891
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.8225
_exptl_absorpt_correction_T_min  0.7851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0614
_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)+(0.05P)²+1.22P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                2234
_reflns_number_total             2679
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2759.cif
_cod_data_source_block           I
_cod_database_code               2221127
_cod_database_fobs_code          2221127
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C C1 0.5242(9) 0.7816(4) -0.0135(4) 0.0552(12) Uani d . 1 . .
H H1 0.6390 0.7442 0.0197 0.066 Uiso calc R 1 . .
C C2 0.4992(9) 0.7953(4) -0.1250(4) 0.0575(12) Uani d . 1 . .
H H2 0.5969 0.7669 -0.1672 0.069 Uiso calc R 1 . .
C C3 0.3272(9) 0.8519(4) -0.1754(4) 0.0540(11) Uani d . 1 . .
H H3 0.3106 0.8614 -0.2507 0.065 Uiso calc R 1 . .
C C4 0.1819(9) 0.8936(4) -0.1118(4) 0.0592(13) Uani d . 1 . .
H H4 0.0679 0.9317 -0.1441 0.071 Uiso calc R 1 . .
C C5 0.2073(8) 0.8782(4) 0.0000(4) 0.0481(11) Uani d . 1 . .
H H5 0.1076 0.9052 0.0418 0.058 Uiso calc R 1 . .
C C6 0.3773(8) 0.8238(4) 0.0501(4) 0.0544(12) Uani d . 1 . .
C C7 0.3955(8) 0.8080(4) 0.1714(4) 0.0528(12) Uani d . 1 . .
H H7 0.2720 0.8423 0.1963 0.063 Uiso calc R 1 . .
C C8 0.3306(8) 0.6802(4) 0.1832(4) 0.0550(12) Uani d . 1 . .
C C9 0.0736(9) 0.6218(4) 0.1441(4) 0.0588(13) Uani d . 1 . .
H H9 -0.0450 0.6615 0.1215 0.071 Uiso calc R 1 . .
C C10 0.0081(9) 0.4974(4) 0.1416(4) 0.0575(13) Uani d . 1 . .
H H10 -0.1592 0.4555 0.1163 0.069 Uiso calc R 1 . .
C C11 0.1787(9) 0.4365(5) 0.1745(4) 0.0557(12) Uani d . 1 . .
H H11 0.1303 0.3552 0.1695 0.067 Uiso calc R 1 . .
C C12 0.4204(8) 0.4999(4) 0.2145(4) 0.0527(11) Uani d . 1 . .
H H12 0.5387 0.4609 0.2393 0.063 Uiso calc R 1 . .
C C13 0.4981(10) 0.6189(4) 0.2200(4) 0.0552(12) Uani d . 1 . .
H H13 0.6662 0.6588 0.2489 0.066 Uiso calc R 1 . .
C C14 0.6538(8) 0.8770(4) 0.2592(4) 0.0463(11) Uani d . 1 . .
C C15 1.1601(9) 0.7492(4) 0.4541(4) 0.0494(11) Uani d . 1 . .
H H15 1.2639 0.7935 0.4184 0.059 Uiso calc R 1 . .
C C16 1.1620(8) 0.6347(4) 0.4540(4) 0.0478(11) Uani d . 1 . .
H H16 1.2728 0.6045 0.4222 0.057 Uiso calc R 1 . .
C C17 1.0046(9) 0.5634(4) 0.4995(4) 0.0510(11) Uani d . 1 . .
C C18 0.8504(9) 0.6187(4) 0.5508(4) 0.0489(11) Uani d . 1 . .
H H18 0.7424 0.5755 0.5853 0.059 Uiso calc R 1 . .
C C19 0.8580(9) 0.7341(4) 0.5501(4) 0.0476(11) Uani d . 1 . .
H H19 0.7515 0.7669 0.5829 0.057 Uiso calc R 1 . .
N N1 1.0118(8) 0.8015(3) 0.5046(4) 0.0591(10) Uani d . 1 . .
O O1 0.6471(6) 0.9293(3) 0.3557(3) 0.0600(9) Uani d . 1 . .
O O2 0.8431(5) 0.8730(3) 0.2284(3) 0.0516(8) Uani d . 1 . .
O O3 1.2454(6) 1.0195(3) 0.3733(3) 0.0608(9) Uani d . 1 . .
H H3B 1.1539 0.9696 0.2994 0.073 Uiso d R 1 . .
H H3C 1.3925 0.9961 0.4024 0.073 Uiso d R 1 . .
Zn Zn1 1.0000 1.0000 0.5000 0.0473(3) Uani d S 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
C2 C1 C6 . . 120.1(5) ?
C2 C1 H1 . . 120.0 ?
C6 C1 H1 . . 120.0 ?
C1 C2 C3 . . 120.3(5) ?
C1 C2 H2 . . 119.9 ?
C3 C2 H2 . . 119.9 ?
C4 C3 C2 . . 119.3(4) ?
C4 C3 H3 . . 120.3 ?
C2 C3 H3 . . 120.3 ?
C5 C4 C3 . . 119.8(4) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C6 C5 C4 . . 121.1(5) ?
C6 C5 H5 . . 119.4 ?
C4 C5 H5 . . 119.4 ?
C5 C6 C1 . . 119.4(5) ?
C5 C6 C7 . . 119.0(4) ?
C1 C6 C7 . . 121.6(4) ?
C6 C7 C8 . . 114.4(4) ?
C6 C7 C14 . . 113.9(4) ?
C8 C7 C14 . . 109.1(4) ?
C6 C7 H7 . . 106.3 ?
C8 C7 H7 . . 106.3 ?
C14 C7 H7 . . 106.3 ?
C13 C8 C9 . . 120.2(5) ?
C13 C8 C7 . . 125.6(4) ?
C9 C8 C7 . . 114.0(4) ?
C8 C9 C10 . . 115.4(5) ?
C8 C9 H9 . . 122.3 ?
C10 C9 H9 . . 122.3 ?
C11 C10 C9 . . 123.6(5) ?
C11 C10 H10 . . 118.2 ?
C9 C10 H10 . . 118.2 ?
C12 C11 C10 . . 117.1(5) ?
C12 C11 H11 . . 121.4 ?
C10 C11 H11 . . 121.4 ?
C11 C12 C13 . . 122.8(5) ?
C11 C12 H12 . . 118.6 ?
C13 C12 H12 . . 118.6 ?
C12 C13 C8 . . 120.7(5) ?
C12 C13 H13 . . 119.7 ?
C8 C13 H13 . . 119.7 ?
O2 C14 O1 . . 126.4(4) ?
O2 C14 C7 . . 117.4(4) ?
O1 C14 C7 . . 116.2(4) ?
C16 C15 N1 . . 122.6(4) ?
C16 C15 H15 . . 118.7 ?
N1 C15 H15 . . 118.7 ?
C15 C16 C17 . . 121.4(4) ?
C15 C16 H16 . . 119.3 ?
C17 C16 H16 . . 119.3 ?
C16 C17 C18 . . 115.3(4) ?
C16 C17 C17 . 2_766 123.8(5) ?
C18 C17 C17 . 2_766 120.9(5) ?
C19 C18 C17 . . 121.1(4) ?
C19 C18 H18 . . 119.4 ?
C17 C18 H18 . . 119.4 ?
N1 C19 C18 . . 122.5(4) ?
N1 C19 H19 . . 118.8 ?
C18 C19 H19 . . 118.8 ?
C19 N1 C15 . . 117.1(4) ?
C19 N1 Zn1 . . 120.2(3) ?
C15 N1 Zn1 . . 122.6(3) ?
C14 O1 Zn1 . . 119.4(3) ?
Zn1 O3 H3B . . 109.4 ?
Zn1 O3 H3C . . 109.2 ?
H3B O3 H3C . . 109.5 ?
O1 Zn1 O1 . 2_776 180.0000(10) ?
O1 Zn1 O3 . . 92.45(12) ?
O1 Zn1 O3 2_776 . 87.55(12) ?
O1 Zn1 O3 . 2_776 87.55(12) ?
O1 Zn1 O3 2_776 2_776 92.45(12) ?
O3 Zn1 O3 . 2_776 180.0000(10) ?
O1 Zn1 N1 . 2_776 90.93(13) ?
O1 Zn1 N1 2_776 2_776 89.07(13) ?
O3 Zn1 N1 . 2_776 86.86(13) ?
O3 Zn1 N1 2_776 2_776 93.14(13) ?
O1 Zn1 N1 . . 89.07(13) ?
O1 Zn1 N1 2_776 . 90.93(13) ?
O3 Zn1 N1 . . 93.14(13) ?
O3 Zn1 N1 2_776 . 86.86(13) ?
N1 Zn1 N1 2_776 . 180.000(2) ?
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
C1 C2 . 1.377(6) ?
C1 C6 . 1.398(6) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.401(7) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.388(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.385(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.374(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.505(7) ?
C7 C8 . 1.514(7) ?
C7 C14 . 1.572(6) ?
C7 H7 . 0.9800 ?
C8 C13 . 1.373(7) ?
C8 C9 . 1.413(6) ?
C9 C10 . 1.432(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.372(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.354(7) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.367(6) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
C14 O2 . 1.240(5) ?
C14 O1 . 1.263(5) ?
C15 C16 . 1.363(6) ?
C15 N1 . 1.368(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.365(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.420(6) ?
C17 C17 2_766 1.497(8) ?
C18 C19 . 1.362(6) ?
C18 H18 . 0.9300 ?
C19 N1 . 1.328(6) ?
C19 H19 . 0.9300 ?
N1 Zn1 . 2.384(4) ?
O1 Zn1 . 2.250(3) ?
O3 Zn1 . 2.326(3) ?
O3 H3B . 0.9600 ?
O3 H3C . 0.9600 ?
Zn1 O1 2_776 2.250(3) ?
Zn1 O3 2_776 2.326(3) ?
Zn1 N1 2_776 2.384(4) ?
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 H3B O2 . 0.96 1.82 2.618(5) 139
O3 H3C O1 1_655 0.96 1.97 2.802(5) 143
