# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1805

#==========================================================================
data_CRYSTALS_cif 
_audit_creation_date        00-07-07
_audit_creation_method CRYSTALS_ver_07-07-97
#  1 FOXMAN ZNBUTENOATE TT
#****************************************************************************
_publ_section_references # Add your own references - in alphabetic order
;

Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C.,
Polidori, G.  & Camalli, M. (1994) SIR92 - a program for automatic solution of
crystal structures by direct methods. J. Appl. Cryst. (27), 435

Carruthers, J.R. and Watkin, D.J. (1979), (Chebychev Weighting)
Acta Cryst, A35, 698-699

Fair, C. K. (1990). MolEN, An Interactive Structure Solution Procedure,
Enraf-Nonius, Delft, The Netherlands.

North, A.C.T., Phillips, D.C. and Mathews, F.S., (1968), (Psi
correction), Acta Cryst, A24, 351-359

Sheldrick, G.M. (1986).  SHELXS86. Program for the solution of
crystal structures.  Univ. of Gottingen, Federal Republic of Germany.

Straver, L. H. (1992). CAD4-EXPRESS, Enraf-Nonius, Delft, The Netherlands.

Watkin, D.J., Prout, C.K. Carruthers, R.J., Betteridge, P.W & Cooper, R. I.
(1999) CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.

Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. (1994), RC93, Chemical
Crystallography Laboratory, Oxford, UK.
;
_publ_section_figure_captions  #Captions to figures
;
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;
_publ_section_acknowledgements
;
 ?
;
#==========================================================================
# Now, all the strucure specific goodies
#==========================================================================
_computing_data_collection 'CAD4-EXPRESS (Straver, 1992)'
_computing_cell_refinement 'CAD4-EXPRESS (Straver, 1992)'
_computing_data_reduction
;
MolEN (Fair, C. K., 1990)
;
_computing_structure_refinement
;
CRYSTALS Issue 11 (Watkin, Prout, Carruthers, Betteridge,& Cooper, 1999)
;
_computing_publication_material
;
CRYSTALS Issue 11 (Watkin, Prout, Carruthers, Betteridge,& Cooper, 1999)

;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
# _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)'
_computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)'

#==========================================================================
# General computing
#==========================================================================
# choose one of the following two lines
# _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)'

#==========================================================================
# Diffractometer details
#==========================================================================
_diffrn_radiation_monochromator      graphite

_diffrn_measurement_device_type     '  Enraf-nonius CAD4 '

#==========================================================================

_chemical_name_systematic       # Bis(3-butenoato)zinc
;
?
;
_chemical_melting_point                    'not measured'
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'
_refine_ls_matrix_type                      full
# choose from 'heavy, direct, difmap, geom'
_atom_sites_solution_primary                direct
# _atom_sites_solution_secondary            difmap
_atom_sites_solution_hydrogens              geom
# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'
_refine_ls_hydrogen_treatment               noref
#****************************************************************************
_cell_length_a 22.6251(18)
_cell_angle_alpha 90.
_cell_length_b 4.8003(4)
_cell_angle_beta  101.2915(50)
_cell_length_c 9.2901(11)
_cell_angle_gamma 90.
_cell_volume   989.44
_symmetry_cell_setting 'Monoclinic '
_symmetry_space_group_name_H-M 'C 1 c 1 '
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 'x+1/2,y+1/2,z'
 'x,-y,z+1/2'
 'x+1/2,-y+1/2,z+1/2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
 'Zn  '    0.2200    1.4300   14.0743    3.2655
    7.0318    0.2333    5.1652   10.3163    2.4100   58.7097    1.3041
'International_Tables_Vol_IV_Table_2.2B'
 'O   '    0.0100    0.0100    3.0485   13.2771
    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'
 'C   '    0.0000    0.0000    2.3100   20.8439
    1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
 'H   '    0.0000    0.0000    0.4930   10.5109
    0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum
' C8 H10 Zn1 O4 '
_chemical_formula_moiety
' C8 H10 Zn1 O4 '
_chemical_compound_source
;
?
;
_chemical_formula_weight   235.54
_cell_measurement_reflns_used        0
_cell_measurement_theta_min        0
_cell_measurement_theta_max        0
_cell_measurement_temperature        '173 K'
_cell_formula_units_Z     2.00
_exptl_crystal_description ' plate '
_exptl_crystal_colour ' none '
_exptl_crystal_size_min 0.05
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_max 0.02
_exptl_crystal_density_diffrn 1.581
_exptl_crystal_density_meas 1.58(3)
_exptl_crystal_F_000 480.98
_exptl_absorpt_coefficient_mu 2.52
_exptl_absorpt_correction_type none
_diffrn_standards_interval_time '7200 s'
_diffrn_standards_interval_count ?
_diffrn_standards_number 0
_diffrn_standards_decay_% 0.00
_diffrn_ambient_temperature          '173 K'
_diffrn_reflns_number 1127
_reflns_number_total 0
_diffrn_reflns_av_R_equivalents 0.00
# Number of reflections with Friedels Law is 0
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 1222
_diffrn_measured_fraction_theta_max 0.000
_reflns_number_observed 997
_diffrn_reflns_theta_min 3.67
_diffrn_reflns_theta_max 28.23
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 28
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_limit_l_max 9
_reflns_limit_h_min 0
_reflns_limit_h_max 28
_reflns_limit_k_min 0
_reflns_limit_k_max 6
_reflns_limit_l_min -10
_reflns_limit_l_max 9
_reflns_observed_criterion  >1.96\s(I)
_refine_diff_density_min -0.82
_refine_diff_density_max 0.47
_refine_ls_number_reflns 997
_refine_ls_number_parameters 119
_refine_ls_R_factor_obs 0.0371
_refine_ls_wR_factor_obs 0.0400
_refine_ls_goodness_of_fit_obs 1.1435
_refine_ls_shift/su_max 0.032955
_refine_ls_abs_structure_Flack '0.33(6)'
_refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 3.02 0.973 0.935
;
_diffrn_radiation_type       'Mo K\a'
_diffrn_radiation_wavelength      0.71073
_diffrn_measurement_method \w/2\q

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
Zn1 -0.62607(12) -0.47449(9) -0.4339(3) 0.0350 1.0000 Uani
O1 -0.6037(2) -1.0789(8) -0.4079(5) 0.0451 1.0000 Uani
O2 -0.5547(2) -0.6918(8) -0.3518(5) 0.0437 1.0000 Uani
O3 -0.6975(2) -0.606(1) -0.3703(5) 0.0458 1.0000 Uani
O4 -0.6470(2) -0.5097(7) -0.1506(6) 0.0399 1.0000 Uani
C1 -0.5601(3) -0.9518(11) -0.3366(7) 0.0382 1.0000 Uani
C5 -0.6910(3) -0.6224(13) -0.2318(7) 0.0411 1.0000 Uani
C3 -0.4642(5) -0.931(2) -0.1425(15) 0.0868 1.0000 Uani
C7 -0.7843(5) -0.935(3) -0.273(1) 0.0705 1.0000 Uani
C2 -0.5129(4) -1.1109(16) -0.224(1) 0.0653 1.0000 Uani
C4 -0.422(1) -0.982(4) -0.063(3) 0.2011 1.0000 Uani
C6 -0.7366(4) -0.785(3) -0.1664(9) 0.0780 1.0000 Uani
C8 -0.8250(11) -1.032(5) -0.258(2) 0.2068 1.0000 Uani
H21 -0.5329 -1.1974 -0.1549 0.0683 1.0000 Uiso
H22 -0.4949 -1.2493 -0.2745 0.0683 1.0000 Uiso
H41 -0.4130 -1.1697 -0.0365 0.2159 1.0000 Uiso
H42 -0.3960 -0.8364 -0.0207 0.2159 1.0000 Uiso
H61 -0.7560 -0.6590 -0.1124 0.0882 1.0000 Uiso
H62 -0.7150 -0.9203 -0.1016 0.0882 1.0000 Uiso
H81 -0.8506 -1.1196 -0.3389 0.2126 1.0000 Uiso
H82 -0.8356 -1.0330 -0.1641 0.2126 1.0000 Uiso
H31 -0.4700 -0.7373 -0.1623 0.0991 1.0000 Uiso
H71 -0.7771 -0.9445 -0.3702 0.0877 1.0000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0483(3) 0.0229(3) 0.0330(4) -0.0003(5) 0.00599(19) -0.0019(5)
O1 0.065(3) 0.0238(17) 0.041(3) 0.0014(15) -0.0021(18) -0.0005(16)
O2 0.057(2) 0.0190(17) 0.055(3) -0.0001(15) 0.0092(17) -0.0014(15)
O3 0.056(2) 0.054(3) 0.027(2) 0.0021(18) 0.0063(16) -0.005(2)
O4 0.050(2) 0.034(2) 0.036(3) -0.0007(14) 0.0110(17) -0.0029(14)
C1 0.046(3) 0.023(2) 0.047(4) -0.004(2) 0.012(2) -0.001(2)
C5 0.054(3) 0.041(3) 0.031(3) 0.003(2) 0.013(2) 0.000(2)
C3 0.081(6) 0.049(5) 0.109(9) -0.005(5) -0.033(6) 0.010(5)
C7 0.073(6) 0.098(7) 0.043(5) -0.004(5) 0.017(4) -0.020(5)
C2 0.070(5) 0.032(4) 0.081(6) -0.002(3) -0.016(4) 0.003(3)
C4 0.180(18) 0.159(16) 0.19(2) 0.090(12) -0.145(17) -0.096(13)
C6 0.071(5) 0.12(1) 0.048(5) -0.003(5) 0.015(3) -0.046(6)
C8 0.22(2) 0.32(4) 0.079(13) -0.009(13) 0.021(13) -0.21(3)
_refine_ls_extinction_coef 205.7(238)
_refine_ls_extinction_method
    'Larson 1970 Crystallographic Computing eq 22'
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
Zn1 . O1 1_565 1.968(4)    yes
Zn1 . O2 . 1.949(4)    yes
Zn1 . O3 . 1.933(5)    yes
Zn1 . O4 3_544 1.977(5)    yes
O1 . C1 . 1.236(7)    yes
O2 . C1 . 1.265(6)    yes
O3 . C5 . 1.269(7)    yes
O4 . C5 . 1.249(8)    yes
C1 . C2 . 1.54(1)    yes
C5 . C6 . 1.51(1)    yes
C3 . C2 . 1.485(13)    yes
C3 . C4 . 1.110(18)    yes
C7 . C6 . 1.498(13)    yes
C7 . C8 . 1.066(19)    yes
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
O1 1_565 Zn1 . O2 . 107.15(18)    yes
O1 1_565 Zn1 . O3 . 119.2(2)    yes
O2 . Zn1 . O3 . 112.62(19)    yes
O1 1_565 Zn1 . O4 3_544 99.59(17)    yes
O2 . Zn1 . O4 3_544 113.13(19)    yes
O3 . Zn1 . O4 3_544 104.53(18)    yes
Zn1 1_545 O1 . C1 . 134.5(4)    yes
Zn1 . O2 . C1 . 118.7(4)    yes
Zn1 . O3 . C5 . 113.1(4)    yes
Zn1 3_545 O4 . C5 . 127.0(4)    yes
O1 . C1 . O2 . 120.8(6)    yes
O1 . C1 . C2 . 119.5(5)    yes
O2 . C1 . C2 . 119.6(6)    yes
O3 . C5 . O4 . 120.3(5)    yes
O3 . C5 . C6 . 119.2(6)    yes
O4 . C5 . C6 . 120.5(6)    yes
C2 . C3 . C4 . 131.6(13)    yes
C6 . C7 . C8 . 130.8(14)    yes
C1 . C2 . C3 . 113.8(7)    yes
C5 . C6 . C7 . 116.2(7)    yes