#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/08/2010855.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_2010855
loop_
_publ_author_name
'Hosomi, Hiroyuki'
'Ohba, Shigeru'
'Ito, Yoshikatsu'
_publ_section_title
;
 cis-Diaquabis(trans-cinnamato-O,O')zinc(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e123
_journal_page_last               e123
_journal_paper_doi               10.1107/S0108270100003358
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Zn (C9 H7 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C18 H18 O6 Zn1'
_chemical_formula_sum            'C18 H18 O6 Zn'
_chemical_formula_weight         395.72
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.728(4)
_cell_length_b                   5.105(3)
_cell_length_c                   14.547(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299.0(10)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     858.2(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .019
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1448
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  .872
_exptl_absorpt_correction_T_min  .802
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .1
_refine_diff_density_max         .46
_refine_diff_density_min         -.42
_refine_ls_abs_structure_details 'Flack (1983), no Friedel pairs'
_refine_ls_abs_structure_Flack   .13(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1383
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0404P)²+0.4323P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .088
_reflns_number_gt                1084
_reflns_number_total             1383
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qa0239.cif
_cod_data_source_block           I
_cod_original_cell_volume        858.2(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C18 H18 O6 Zn1'
_cod_database_code               2010855
_cod_database_fobs_code          2010855
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn1 .50000 .810050(10) 1.00000 .0376(2) Uani d S 1.00 . . Zn
O2 .4671(2) .5277(6) .8921(2) .0393(6) Uani d . 1.00 . . O
O3 .3110(3) .6379(7) .9457(2) .0459(7) Uani d . 1.00 . . O
O4 .5827(3) 1.0731(7) .9379(3) .0468(8) Uani d . 1.00 . . O
C5 .3591(4) .5011(8) .8926(3) .0373(9) Uani d . 1.00 . . C
C6 .2903(3) .3045(18) .8313(3) .0426(8) Uani d . 1.00 . . C
C7 .3331(4) .1466(9) .7754(3) .0389(9) Uani d . 1.00 . . C
C8 .2695(4) -.0443(9) .7112(3) .0381(9) Uani d . 1.00 . . C
C9 .3281(4) -.204(2) .6583(3) .0458(9) Uani d . 1.00 . . C
C10 .2708(5) -.3814(11) .5953(3) .0530(10) Uani d . 1.00 . . C
C11 .1534(5) -.4024(11) .5840(3) .0570(10) Uani d . 1.00 . . C
C12 .0923(5) -.2491(13) .6359(4) .062(2) Uani d . 1.00 . . C
C13 .1496(4) -.0705(11) .6995(3) .0530(10) Uani d . 1.00 . . C
H4A .647(5) 1.089(12) .943(3) .0542(2) Uiso d . 1.00 . . H
H4B .541(6) 1.198(15) .914(4) .0897(3) Uiso d . 1.00 . . H
H6 .209(5) .32(2) .830(3) .0857(2) Uiso d . 1.00 . . H
H7 .406(4) .146(12) .775(3) .0539(2) Uiso d . 1.00 . . H
H9 .408(3) -.210(17) .668(2) .04130(10) Uiso d . 1.00 . . H
H10 .313(5) -.479(14) .562(3) .0717(2) Uiso d . 1.00 . . H
H11 .120(4) -.538(12) .540(3) .0592(2) Uiso d . 1.00 . . H
H12 .013(5) -.242(15) .623(3) .0687(2) Uiso d . 1.00 . . H
H13 .098(5) .015(13) .732(4) .0643(2) Uiso d . 1.00 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 .0521(4) .0207(2) .0366(3) .0000 -.0017(2) .0000
O2 .036(2) .034(2) .0450(10) -.0050(10) .0000(10) .0050(10)
O3 .045(2) .039(2) .050(2) .0040(10) -.0010(10) -.0120(10)
O4 .039(2) .033(2) .068(2) .0050(10) .005(2) .007(2)
C5 .041(2) .026(2) .040(2) -.001(2) -.008(2) .001(2)
C6 .037(2) .038(2) .050(2) -.008(3) -.0020(10) -.016(4)
C7 .038(2) .037(2) .040(2) -.004(2) .004(2) -.002(2)
C8 .046(2) .033(2) .034(2) -.001(2) .002(2) .002(2)
C9 .050(2) .044(2) .042(2) .007(4) .004(2) -.004(4)
C10 .076(3) .046(3) .035(2) .004(3) .008(2) -.011(2)
C11 .075(3) .053(3) .037(2) -.014(3) -.005(2) -.012(2)
C12 .055(3) .070(5) .058(3) -.020(3) .003(2) -.019(3)
C13 .049(3) .060(3) .049(2) -.007(2) .009(2) -.015(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn .284 1.430
;International Tables for Crystallography
(1992, Vol. C)
;
C C .003 .002
;International Tables for Crystallography
(1992, Vol. C)
;
H H .000 .000
;International Tables for Crystallography
(1992, Vol. C)
;
O O .011 .006
;International Tables for Crystallography
(1992, Vol. C)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Zn1 O2 2_657 94.2(2) yes
O2 Zn1 O3 . 57.60(10) yes
O2 Zn1 O3 2_657 92.00(10) yes
O2 Zn1 O4 . 99.60(10) yes
O2 Zn1 O4 2_657 139.90(10) yes
O3 Zn1 O3 2_657 136.8(2) yes
O3 Zn1 O4 . 127.00(10) yes
O3 Zn1 O4 2_657 84.30(10) yes
O4 Zn1 O4 2_657 93.8(2) yes
Zn1 O2 C5 . 97.1(2) no
Zn1 O3 C5 . 85.3(2) no
Zn1 O4 H4A . 125(4) no
Zn1 O4 H4B . 114(4) no
H4A O4 H4B . 118(6) no
O2 C5 O3 . 120.0(4) no
O2 C5 C6 . 120.4(4) no
O3 C5 C6 . 119.5(4) no
C5 C6 C7 . 124.3(4) no
C5 C6 H6 . 114(5) no
C7 C6 H6 . 121(5) no
C6 C7 C8 . 126.9(4) no
C6 C7 H7 . 120(3) no
C8 C7 H7 . 113(3) no
C7 C8 C9 . 120.0(4) no
C7 C8 C13 . 122.4(4) no
C9 C8 C13 . 117.6(4) no
C8 C9 C10 . 121.7(4) no
C8 C9 H9 . 121(3) no
C10 C9 H9 . 116(4) no
C9 C10 C11 . 120.0(5) no
C9 C10 H10 . 117(3) no
C11 C10 H10 . 122(3) no
C10 C11 C12 . 120.0(5) no
C10 C11 H11 . 114(3) no
C12 C11 H11 . 125(3) no
C11 C12 C13 . 120.2(5) no
C11 C12 H12 . 121(3) no
C13 C12 H12 . 117(4) no
C8 C13 C12 . 120.5(5) no
C8 C13 H13 . 128(3) no
C12 C13 H13 . 110(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O2 . . 2.118(3) yes
Zn1 O3 . . 2.390(3) yes
Zn1 O4 . . 1.965(4) yes
O2 C5 . . 1.275(5) yes
O3 C5 . . 1.246(5) yes
O4 H4A . . .75(5) no
O4 H4B . . .84(7) no
C5 C6 . . 1.487(8) no
C6 C7 . . 1.305(8) no
C6 H6 . . .95(6) no
C7 C8 . . 1.463(6) no
C7 H7 . . .86(5) no
C8 C9 . . 1.381(8) no
C8 C13 . . 1.394(7) no
C9 C10 . . 1.380(9) no
C9 H9 . . .92(4) no
C10 C11 . . 1.363(8) no
C10 H10 . . .90(6) no
C11 C12 . . 1.371(8) no
C11 H11 . . .98(5) no
C12 C13 . . 1.388(8) no
C12 H12 . . .92(5) no
C13 H13 . . .94(6) no
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
O4 H4A O3 3_555 .75(5) 1.93(5) 2.681(5) 175(6)
O4 H4B O2 1_565 .84(7) 1.90(7) 2.713(4) 163(6)
