#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/37/2203704.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_2203704
loop_
_publ_author_name
'Bi, Wenhua'
'Sun, Daofeng'
'Cao, Rong'
'Wang, Yanqin'
_publ_section_title
catena-Poly[[aqua(phenanthroline)zinc(II)]-μ-cyclohexanedicarboxylato]
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m711
_journal_page_last               m712
_journal_paper_doi               10.1107/S1600536804009444
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (C8 H10 O4) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C20 H20 N2 O5 Zn'
_chemical_formula_sum            'C20 H20 N2 O5 Zn'
_chemical_formula_weight         433.75
_chemical_name_systematic
;
catena-Poly[[aqua(phenanthroline)zinc(II)]-μ-cyclohexanedicarboxylato]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.997(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0974(3)
_cell_length_b                   8.8974(4)
_cell_length_c                   20.2619(10)
_cell_measurement_reflns_used    1910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.04
_cell_volume                     1792.70(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Siemens SMART 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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5355
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  .798
_exptl_absorpt_correction_T_min  .649
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .16
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.494
_refine_ls_extinction_coef       0.0040(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_gt           0.0557
_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)+(0.0531P)²+5.0293P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                2153
_reflns_number_total             3098
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br6147.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203704
_cod_database_fobs_code          2203704
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_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_occupancy
_atom_site_type_symbol
Zn 0.69599(6) 0.93424(8) 0.60845(3) 0.0310(2) Uani d 1 Zn
O1 0.6291(4) 0.9303(5) 0.69822(18) 0.0408(10) Uani d 1 O
O2 0.4213(4) 0.8458(6) 0.6638(2) 0.0524(12) Uani d 1 O
O3 0.2422(4) 0.6662(5) 0.87236(19) 0.0380(10) Uani d 1 O
O4 0.4300(4) 0.6237(4) 0.9408(2) 0.0388(10) Uani d 1 O
O5 0.5504(4) 0.7828(5) 0.5661(3) 0.0388(11) Uani d 1 O
H5C 0.495(7) 0.805(8) 0.595(4) 0.07(3) Uiso d 1 H
H5D 0.521(9) 0.799(11) 0.529(5) 0.11(4) Uiso d 1 H
N1 0.7967(4) 0.9002(5) 0.5228(2) 0.0308(11) Uani d 1 N
N2 0.8722(4) 0.8123(5) 0.6501(2) 0.0318(11) Uani d 1 N
C1 0.5096(6) 0.9030(6) 0.7072(3) 0.0330(14) Uani d 1 C
C2 0.4789(5) 0.9439(7) 0.7754(3) 0.0331(13) Uani d 1 C
H2 0.505(5) 1.055(7) 0.783(3) 0.041(16) Uiso d 1 H
C3 0.5648(6) 0.8540(8) 0.8310(3) 0.0351(14) Uani d 1 C
H3B 0.660(6) 0.863(6) 0.827(3) 0.040(16) Uiso d 1 H
H3A 0.544(5) 0.759(6) 0.824(3) 0.026(15) Uiso d 1 H
C4 0.3309(6) 0.9282(9) 0.7803(3) 0.0384(14) Uani d 1 C
H4B 0.304(5) 0.824(7) 0.769(3) 0.033(16) Uiso d 1 H
H4A 0.280(6) 0.988(8) 0.748(3) 0.06(2) Uiso d 1 H
C5 0.5367(6) 0.8987(7) 0.8997(3) 0.0325(14) Uani d 1 C
H5B 0.586(4) 0.841(5) 0.932(2) 0.011(12) Uiso d 1 H
H5A 0.560(6) 1.005(7) 0.907(3) 0.048(18) Uiso d 1 H
C6 0.3007(6) 0.9672(7) 0.8491(3) 0.0332(14) Uani d 1 C
H6B 0.203(5) 0.948(5) 0.847(2) 0.021(13) Uiso d 1 H
H6A 0.327(6) 1.075(7) 0.857(3) 0.045(17) Uiso d 1 H
C7 0.3878(5) 0.8791(6) 0.9044(3) 0.0289(12) Uani d 1 C
H7 0.375(5) 0.913(5) 0.949(3) 0.024(13) Uiso d 1 H
C8 0.3501(5) 0.7131(6) 0.9054(3) 0.0285(12) Uani d 1 C
C9 0.9091(6) 0.7708(7) 0.7138(3) 0.0403(15) Uani d 1 C
H9 0.848(7) 0.800(9) 0.740(4) 0.08(3) Uiso d 1 H
C10 1.0249(7) 0.6881(8) 0.7355(3) 0.0511(19) Uani d 1 C
H10 1.041(5) 0.669(6) 0.781(3) 0.030(15) Uiso d 1 H
C11 1.1029(7) 0.6447(8) 0.6916(4) 0.0482(17) Uani d 1 C
H11 1.180(7) 0.576(8) 0.701(4) 0.08(2) Uiso d 1 H
C12 1.0661(5) 0.6816(7) 0.6237(3) 0.0393(15) Uani d 1 C
C13 1.1411(7) 0.6381(9) 0.5726(4) 0.059(2) Uani d 1 C
H13 1.215(7) 0.592(7) 0.587(3) 0.05(2) Uiso d 1 H
C14 1.1021(7) 0.6809(9) 0.5090(4) 0.0545(19) Uani d 1 C
H14 1.152(7) 0.648(8) 0.475(4) 0.07(2) Uiso d 1 H
C15 0.9844(6) 0.7719(7) 0.4888(3) 0.0401(15) Uani d 1 C
C16 0.9419(7) 0.8231(9) 0.4235(3) 0.0508(18) Uani d 1 C
H16 0.996(5) 0.799(6) 0.391(3) 0.032(15) Uiso d 1 H
C17 0.8298(6) 0.9089(8) 0.4094(3) 0.0477(18) Uani d 1 C
H17 0.800(6) 0.949(8) 0.367(3) 0.06(2) Uiso d 1 H
C18 0.7588(6) 0.9448(8) 0.4600(3) 0.0403(15) Uani d 1 C
H18 0.683(5) 0.991(6) 0.451(3) 0.026(15) Uiso d 1 H
C19 0.9093(5) 0.8137(6) 0.5374(3) 0.0312(13) Uani d 1 C
C20 0.9499(5) 0.7676(6) 0.6056(3) 0.0318(13) Uani d 1 C
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 Zn O5 . . 92.12(19) ?
O1 Zn N2 . . 91.22(17) ?
O5 Zn N2 . . 108.49(18) ?
O1 Zn O3 . 2_656 89.20(16) ?
O5 Zn O3 . 2_656 148.78(16) ?
N2 Zn O3 . 2_656 102.66(16) ?
O1 Zn N1 . . 167.52(16) ?
O5 Zn N1 . . 88.60(19) ?
N2 Zn N1 . . 76.76(17) ?
O3 Zn N1 2_656 . 96.62(16) ?
O1 Zn O4 . 2_656 99.16(16) ?
O5 Zn O4 . 2_656 89.87(16) ?
N2 Zn O4 . 2_656 158.61(17) ?
O3 Zn O4 2_656 2_656 59.18(14) ?
N1 Zn O4 . 2_656 93.29(15) ?
C1 O1 Zn . . 126.6(4) yes
C8 O3 Zn . 2_646 91.4(3) ?
C8 O4 Zn . 2_646 87.9(3) ?
Zn O5 H5C . . 94(5) ?
Zn O5 H5D . . 114(7) ?
H5C O5 H5D . . 114(8) ?
C18 N1 C19 . . 118.0(5) ?
C18 N1 Zn . . 128.8(4) ?
C19 N1 Zn . . 113.1(3) ?
C9 N2 C20 . . 117.8(5) ?
C9 N2 Zn . . 126.8(4) ?
C20 N2 Zn . . 115.3(3) ?
O2 C1 O1 . . 123.9(5) ?
O2 C1 C2 . . 120.5(5) ?
O1 C1 C2 . . 115.7(5) ?
C1 C2 C4 . . 113.4(5) ?
C1 C2 C3 . . 111.7(5) ?
C4 C2 C3 . . 110.0(5) ?
C1 C2 H2 . . 106(3) ?
C4 C2 H2 . . 108(3) ?
C3 C2 H2 . . 107(3) ?
C5 C3 C2 . . 111.5(5) ?
C5 C3 H3B . . 114(3) ?
C2 C3 H3B . . 109(3) ?
C5 C3 H3A . . 108(4) ?
C2 C3 H3A . . 108(3) ?
H3B C3 H3A . . 106(5) ?
C6 C4 C2 . . 113.3(5) ?
C6 C4 H4B . . 110(3) ?
C2 C4 H4B . . 108(3) ?
C6 C4 H4A . . 110(4) ?
C2 C4 H4A . . 109(4) ?
H4B C4 H4A . . 106(5) ?
C3 C5 C7 . . 111.6(5) ?
C3 C5 H5B . . 110(3) ?
C7 C5 H5B . . 108(3) ?
C3 C5 H5A . . 108(4) ?
C7 C5 H5A . . 108(3) ?
H5B C5 H5A . . 111(4) ?
C4 C6 C7 . . 112.2(5) ?
C4 C6 H6B . . 107(3) ?
C7 C6 H6B . . 112(3) ?
C4 C6 H6A . . 106(4) ?
C7 C6 H6A . . 106(3) ?
H6B C6 H6A . . 114(4) ?
C6 C7 C8 . . 113.3(5) ?
C6 C7 C5 . . 110.1(5) ?
C8 C7 C5 . . 111.1(5) ?
C6 C7 H7 . . 112(3) ?
C8 C7 H7 . . 103(3) ?
C5 C7 H7 . . 108(3) ?
O3 C8 O4 . . 120.4(5) ?
O3 C8 C7 . . 120.9(5) ?
O4 C8 C7 . . 118.7(5) ?
N2 C9 C10 . . 122.2(6) ?
N2 C9 H9 . . 112(5) ?
C10 C9 H9 . . 126(5) ?
C11 C10 C9 . . 120.1(6) ?
C11 C10 H10 . . 126(3) ?
C9 C10 H10 . . 114(3) ?
C10 C11 C12 . . 119.8(6) ?
C10 C11 H11 . . 126(4) ?
C12 C11 H11 . . 114(4) ?
C20 C12 C11 . . 117.0(6) ?
C20 C12 C13 . . 118.9(6) ?
C11 C12 C13 . . 124.1(6) ?
C14 C13 C12 . . 120.9(7) ?
C14 C13 H13 . . 124(5) ?
C12 C13 H13 . . 115(4) ?
C13 C14 C15 . . 121.8(7) ?
C13 C14 H14 . . 120(4) ?
C15 C14 H14 . . 118(4) ?
C16 C15 C19 . . 117.8(6) ?
C16 C15 C14 . . 123.9(6) ?
C19 C15 C14 . . 118.2(6) ?
C17 C16 C15 . . 119.6(6) ?
C17 C16 H16 . . 123(3) ?
C15 C16 H16 . . 117(3) ?
C16 C17 C18 . . 119.5(6) ?
C16 C17 H17 . . 123(4) ?
C18 C17 H17 . . 118(4) ?
N1 C18 C17 . . 122.8(6) ?
N1 C18 H18 . . 116(4) ?
C17 C18 H18 . . 121(4) ?
N1 C19 C15 . . 122.2(5) ?
N1 C19 C20 . . 117.4(5) ?
C15 C19 C20 . . 120.4(5) ?
N2 C20 C12 . . 123.0(5) ?
N2 C20 C19 . . 117.1(5) ?
C12 C20 C19 . . 119.8(5) ?
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
Zn O1 . 2.047(4) yes
Zn O5 . 2.068(4) yes
Zn N2 . 2.129(4) yes
Zn O3 2_656 2.172(4) yes
Zn N1 . 2.179(4) yes
Zn O4 2_656 2.239(4) yes
O1 C1 . 1.274(6) yes
O2 C1 . 1.246(6) yes
O3 C8 . 1.247(6) yes
O3 Zn 2_646 2.172(4) ?
O4 C8 . 1.264(6) yes
O4 Zn 2_646 2.239(4) ?
O5 H5C . 0.90(8) ?
O5 H5D . 0.78(9) ?
N1 C18 . 1.325(7) ?
N1 C19 . 1.362(7) ?
N2 C9 . 1.333(7) ?
N2 C20 . 1.352(7) ?
C1 C2 . 1.513(8) ?
C2 C4 . 1.522(8) ?
C2 C3 . 1.524(8) ?
C2 H2 . 1.03(6) ?
C3 C5 . 1.521(8) ?
C3 H3B . 0.99(6) ?
C3 H3A . 0.88(6) ?
C4 C6 . 1.517(8) ?
C4 H4B . 0.99(6) ?
C4 H4A . 0.92(7) ?
C5 C7 . 1.533(8) ?
C5 H5B . 0.91(5) ?
C5 H5A . 0.98(6) ?
C6 C7 . 1.517(8) ?
C6 H6B . 0.99(5) ?
C6 H6A . 1.00(6) ?
C7 C8 . 1.526(8) ?
C7 H7 . 0.98(5) ?
C9 C10 . 1.387(9) ?
C9 H9 . 0.92(7) ?
C10 C11 . 1.343(9) ?
C10 H10 . 0.93(5) ?
C11 C12 . 1.400(9) ?
C11 H11 . 0.99(7) ?
C12 C20 . 1.395(7) ?
C12 C13 . 1.438(9) ?
C13 C14 . 1.336(10) ?
C13 H13 . 0.86(6) ?
C14 C15 . 1.437(8) ?
C14 H14 . 0.97(7) ?
C15 C16 . 1.394(9) ?
C15 C19 . 1.395(8) ?
C16 C17 . 1.353(10) ?
C16 H16 . 0.94(5) ?
C17 C18 . 1.388(9) ?
C17 H17 . 0.92(7) ?
C18 H18 . 0.86(5) ?
C19 C20 . 1.432(7) ?
