# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2003

data_global

_journal_coden_Cambridge         440

loop_
_publ_author_name
'Catalina Ruiz-Perez'
'M. Julve'
'Francesc Lloret'
'Jorge Pasan'
'Joaquin Sanchiz'

_publ_contact_author_name        'Prof Catalina Ruiz-Perez'
_publ_contact_author_address     
;
Fisica Fundamental II
Universidad de La Laguna
Laboratorio de Rayos X y Materiales
La Laguna
Tenerife
E-38204
SPAIN
;

_publ_contact_author_email       CARUIZ@ULL.ES

_publ_requested_journal          'New Journal of Chemistry'

_publ_section_title              
;
{[Cu(H2O)3][Cu(Phmal)2]}n: a new two-dimensional
copper(II) complex with intralayer ferromagnetic interactions
(Phmal = phenylmalonate dianion)
;

data_Compound_1
_database_code_CSD               214031

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 Cu2 O11'
_chemical_formula_weight         537.40

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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1329(9)
_cell_length_b                   10.4929(9)
_cell_length_c                   15.2841(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.315(8)
_cell_angle_gamma                90.00
_cell_volume                     1925.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12502
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         6.40
_diffrn_reflns_theta_max         30.00
_reflns_number_total             5292
_reflns_number_gt                3823
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    CRYSTALMAKER
_computing_publication_material  'PARST95 (Nardelli, 1995)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+1.3648P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5292
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61855(3) 0.57603(3) 0.99662(2) 0.02020(10) Uani 1 1 d . . .
Cu2 Cu 0.73038(3) 0.89423(3) 1.20225(2) 0.02047(10) Uani 1 1 d . . .
C1 C 0.6773(2) 0.8402(3) 1.02482(17) 0.0193(5) Uani 1 1 d . . .
C2 C 0.6342(2) 0.8753(3) 0.92971(17) 0.0181(5) Uani 1 1 d . . .
C3 C 0.5485(2) 0.7850(2) 0.87937(17) 0.0191(5) Uani 1 1 d . . .
C4 C 0.7325(2) 0.8910(3) 0.87840(17) 0.0221(6) Uani 1 1 d . . .
C5 C 0.7834(3) 0.7896(3) 0.8441(2) 0.0388(8) Uani 1 1 d . . .
C6 C 0.8723(3) 0.8094(5) 0.7989(3) 0.0528(11) Uani 1 1 d . . .
C7 C 0.9114(3) 0.9281(5) 0.7874(3) 0.0535(11) Uani 1 1 d . . .
C8 C 0.8603(4) 1.0310(5) 0.8203(3) 0.0614(12) Uani 1 1 d . . .
C9 C 0.7712(3) 1.0122(4) 0.8661(3) 0.0445(9) Uani 1 1 d . . .
C10 C 0.7210(2) 0.3741(2) 1.10447(18) 0.0188(5) Uani 1 1 d . . .
C11 C 0.7147(2) 0.2930(3) 1.02154(18) 0.0202(5) Uani 1 1 d . . .
C12 C 0.6034(2) 0.3053(2) 0.96037(18) 0.0201(5) Uani 1 1 d . . .
C13 C 0.8138(2) 0.3280(3) 0.97557(19) 0.0248(6) Uani 1 1 d . . .
C14 C 0.9183(3) 0.2820(4) 1.0110(3) 0.0424(9) Uani 1 1 d . . .
C15 C 1.0110(3) 0.3191(5) 0.9738(3) 0.0572(13) Uani 1 1 d . . .
C16 C 1.0027(3) 0.3980(4) 0.9023(3) 0.0511(10) Uani 1 1 d . . .
C17 C 0.8992(3) 0.4401(4) 0.8656(3) 0.0466(9) Uani 1 1 d . . .
C18 C 0.8054(3) 0.4060(3) 0.9022(2) 0.0350(7) Uani 1 1 d . . .
O1 O 0.70560(17) 0.93189(18) 1.07584(13) 0.0272(4) Uani 1 1 d . . .
O2 O 0.68645(17) 0.72737(17) 1.05166(13) 0.0287(5) Uani 1 1 d . . .
O3 O 0.48220(16) 0.83393(18) 0.81918(13) 0.0286(5) Uani 1 1 d . . .
O4 O 0.54712(17) 0.66719(18) 0.89546(13) 0.0270(5) Uani 1 1 d . . .
O5 O 0.69672(17) 0.49026(17) 1.09794(13) 0.0268(5) Uani 1 1 d . . .
O6 O 0.75544(16) 0.32186(17) 1.17703(12) 0.0239(4) Uani 1 1 d . . .
O7 O 0.56165(17) 0.20700(18) 0.92715(15) 0.0349(5) Uani 1 1 d . . .
O8 O 0.55857(15) 0.41564(16) 0.94664(12) 0.0209(4) Uani 1 1 d . . .
O1W O 0.7923(3) 1.0795(2) 1.2358(2) 0.0429(7) Uani 1 1 d . . .
O2W O 0.56907(18) 0.9159(3) 1.20539(16) 0.0286(5) Uani 1 1 d . . .
O3W O 0.8793(2) 0.8247(3) 1.1971(2) 0.0383(6) Uani 1 1 d . . .
H2 H 0.604(2) 0.952(3) 0.9342(19) 0.018(7) Uiso 1 1 d . . .
H11 H 0.723(2) 0.209(3) 1.0396(17) 0.010(6) Uiso 1 1 d . . .
H14 H 0.925(3) 0.232(3) 1.061(3) 0.042(10) Uiso 1 1 d . . .
H16 H 1.067(3) 0.423(3) 0.873(3) 0.048(10) Uiso 1 1 d . . .
H18 H 0.735(3) 0.435(3) 0.873(2) 0.037(9) Uiso 1 1 d . . .
H1WA H 0.775(3) 1.135(4) 1.218(3) 0.036(12) Uiso 1 1 d . . .
H7 H 0.973(3) 0.935(3) 0.756(3) 0.050(11) Uiso 1 1 d . . .
H5 H 0.759(3) 0.710(3) 0.853(2) 0.044(10) Uiso 1 1 d . . .
H2WA H 0.543(3) 0.871(4) 1.172(3) 0.046(13) Uiso 1 1 d . . .
H1WB H 0.796(5) 1.091(5) 1.284(4) 0.09(2) Uiso 1 1 d . . .
H8 H 0.878(4) 1.120(5) 0.812(3) 0.086(15) Uiso 1 1 d . . .
H9 H 0.744(4) 1.073(5) 0.895(3) 0.079(16) Uiso 1 1 d . . .
H17 H 0.889(3) 0.493(4) 0.818(3) 0.056(12) Uiso 1 1 d . . .
H2WB H 0.556(3) 0.990(4) 1.196(3) 0.043(11) Uiso 1 1 d . . .
H6 H 0.900(4) 0.743(4) 0.774(3) 0.070(14) Uiso 1 1 d . . .
H15 H 1.068(4) 0.302(4) 0.993(3) 0.066(15) Uiso 1 1 d . . .
H3WB H 0.894(3) 0.792(4) 1.228(3) 0.025(12) Uiso 1 1 d . . .
H3WA H 0.896(5) 0.814(5) 1.150(4) 0.10(2) Uiso 1 1 d . . .

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
Cu1 0.02524(19) 0.01475(16) 0.01867(17) 0.00123(12) -0.00335(13) 0.00069(13)
Cu2 0.02448(18) 0.01720(17) 0.01789(17) 0.00031(12) -0.00320(13) 0.00011(13)
C1 0.0156(13) 0.0221(13) 0.0200(13) 0.0018(11) 0.0019(10) -0.0022(10)
C2 0.0201(13) 0.0181(13) 0.0150(13) 0.0015(10) -0.0009(10) 0.0015(11)
C3 0.0170(13) 0.0229(13) 0.0170(13) 0.0012(10) 0.0010(10) -0.0009(10)
C4 0.0195(13) 0.0318(15) 0.0141(13) 0.0000(11) -0.0014(10) -0.0030(11)
C5 0.043(2) 0.0358(19) 0.040(2) 0.0053(15) 0.0156(16) 0.0055(16)
C6 0.046(2) 0.065(3) 0.051(3) -0.001(2) 0.020(2) 0.017(2)
C7 0.0302(19) 0.089(3) 0.045(2) 0.000(2) 0.0169(17) -0.009(2)
C8 0.056(3) 0.061(3) 0.073(3) -0.003(2) 0.029(2) -0.030(2)
C9 0.045(2) 0.039(2) 0.053(2) -0.0103(17) 0.0205(18) -0.0156(17)
C10 0.0166(13) 0.0205(13) 0.0188(13) -0.0024(10) 0.0010(10) -0.0027(10)
C11 0.0203(14) 0.0181(13) 0.0207(14) 0.0009(10) -0.0019(11) 0.0028(10)
C12 0.0220(14) 0.0209(13) 0.0175(13) -0.0034(10) 0.0033(11) 0.0001(11)
C13 0.0229(14) 0.0291(15) 0.0210(14) -0.0070(11) -0.0012(11) 0.0016(11)
C14 0.0301(18) 0.063(2) 0.0333(19) 0.0017(17) 0.0014(15) 0.0126(16)
C15 0.0195(19) 0.095(4) 0.056(3) -0.019(2) 0.0017(18) 0.011(2)
C16 0.038(2) 0.068(3) 0.052(3) -0.018(2) 0.0241(19) -0.0076(19)
C17 0.052(2) 0.048(2) 0.045(2) -0.0003(18) 0.0244(19) -0.0040(18)
C18 0.0316(17) 0.0403(19) 0.0334(18) -0.0001(14) 0.0062(14) 0.0008(14)
O1 0.0391(12) 0.0218(10) 0.0181(10) -0.0011(8) -0.0043(9) -0.0043(9)
O2 0.0382(12) 0.0182(10) 0.0254(11) 0.0010(8) -0.0103(9) -0.0022(8)
O3 0.0309(11) 0.0233(10) 0.0271(11) 0.0028(8) -0.0110(9) -0.0023(8)
O4 0.0351(12) 0.0198(10) 0.0221(10) 0.0040(8) -0.0090(9) -0.0031(8)
O5 0.0425(12) 0.0149(9) 0.0202(10) -0.0003(7) -0.0053(9) 0.0060(8)
O6 0.0321(11) 0.0193(9) 0.0176(10) 0.0017(7) -0.0047(8) 0.0016(8)
O7 0.0330(12) 0.0220(11) 0.0455(14) -0.0109(9) -0.0089(10) 0.0008(9)
O8 0.0204(9) 0.0182(9) 0.0224(10) -0.0005(7) -0.0021(8) 0.0007(7)
O1W 0.079(2) 0.0182(12) 0.0271(14) 0.0035(10) -0.0075(13) -0.0047(12)
O2W 0.0272(12) 0.0263(12) 0.0301(13) 0.0013(10) -0.0031(10) -0.0001(10)
O3W 0.0362(14) 0.0486(16) 0.0302(15) 0.0118(13) 0.0048(12) 0.0151(11)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O4 1.9155(19) . ?
Cu1 O5 1.9191(19) . ?
Cu1 O2 1.9256(19) . ?
Cu1 O8 1.9454(18) . ?
Cu1 O8 2.433(2) 3_667 ?
Cu2 O1 1.952(2) . ?
Cu2 O3W 1.961(3) . ?
Cu2 O2W 1.978(2) . ?
Cu2 O6 1.9796(19) 2_657 ?
Cu2 O1W 2.120(2) . ?
C1 O2 1.253(3) . ?
C1 O1 1.255(3) . ?
C1 C2 1.517(4) . ?
C2 C3 1.529(4) . ?
C2 C4 1.528(4) . ?
C3 O3 1.242(3) . ?
C3 O4 1.261(3) . ?
C4 C5 1.372(4) . ?
C4 C9 1.378(4) . ?
C5 C6 1.378(5) . ?
C6 C7 1.354(6) . ?
C7 C8 1.376(6) . ?
C8 C9 1.384(5) . ?
C10 O6 1.253(3) . ?
C10 O5 1.255(3) . ?
C10 C11 1.519(4) . ?
C11 C13 1.524(4) . ?
C11 C12 1.533(4) . ?
C12 O7 1.226(3) . ?
C12 O8 1.283(3) . ?
C13 C18 1.381(4) . ?
C13 C14 1.390(4) . ?
C14 C15 1.387(6) . ?
C15 C16 1.363(6) . ?
C16 C17 1.373(6) . ?
C17 C18 1.385(5) . ?
O6 Cu2 1.9796(19) 2_647 ?
O8 Cu1 2.4325(19) 3_667 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 O5 177.04(9) . . ?
O4 Cu1 O2 93.20(8) . . ?
O5 Cu1 O2 84.48(8) . . ?
O4 Cu1 O8 90.87(8) . . ?
O5 Cu1 O8 91.39(8) . . ?
O2 Cu1 O8 175.64(8) . . ?
O4 Cu1 O8 87.13(8) . 3_667 ?
O5 Cu1 O8 95.05(8) . 3_667 ?
O2 Cu1 O8 99.13(8) . 3_667 ?
O8 Cu1 O8 82.62(7) . 3_667 ?
O1 Cu2 O3W 92.65(12) . . ?
O1 Cu2 O2W 89.40(9) . . ?
O3W Cu2 O2W 164.72(12) . . ?
O1 Cu2 O6 168.59(8) . 2_657 ?
O3W Cu2 O6 86.49(12) . 2_657 ?
O2W Cu2 O6 88.53(9) . 2_657 ?
O1 Cu2 O1W 92.99(10) . . ?
O3W Cu2 O1W 93.12(13) . . ?
O2W Cu2 O1W 101.90(12) . . ?
O6 Cu2 O1W 98.41(10) 2_657 . ?
O2 C1 O1 121.2(2) . . ?
O2 C1 C2 123.0(2) . . ?
O1 C1 C2 115.8(2) . . ?
C1 C2 C3 116.5(2) . . ?
C1 C2 C4 109.3(2) . . ?
C3 C2 C4 109.4(2) . . ?
O3 C3 O4 121.6(2) . . ?
O3 C3 C2 115.9(2) . . ?
O4 C3 C2 122.5(2) . . ?
C5 C4 C9 118.9(3) . . ?
C5 C4 C2 122.7(3) . . ?
C9 C4 C2 118.4(3) . . ?
C4 C5 C6 120.2(4) . . ?
C7 C6 C5 121.2(4) . . ?
C6 C7 C8 119.3(4) . . ?
C7 C8 C9 119.9(4) . . ?
C4 C9 C8 120.4(4) . . ?
O6 C10 O5 122.6(2) . . ?
O6 C10 C11 117.6(2) . . ?
O5 C10 C11 119.7(2) . . ?
C10 C11 C13 107.6(2) . . ?
C10 C11 C12 113.3(2) . . ?
C13 C11 C12 112.5(2) . . ?
O7 C12 O8 123.5(3) . . ?
O7 C12 C11 117.1(2) . . ?
O8 C12 C11 119.4(2) . . ?
C18 C13 C14 118.5(3) . . ?
C18 C13 C11 123.2(3) . . ?
C14 C13 C11 118.2(3) . . ?
C15 C14 C13 119.4(4) . . ?
C16 C15 C14 121.9(4) . . ?
C15 C16 C17 118.7(4) . . ?
C16 C17 C18 120.5(4) . . ?
C13 C18 C17 120.9(3) . . ?
C1 O1 Cu2 116.68(17) . . ?
C1 O2 Cu1 128.64(18) . . ?
C3 O4 Cu1 129.02(17) . . ?
C10 O5 Cu1 127.06(17) . . ?
C10 O6 Cu2 129.06(17) . 2_647 ?
C12 O8 Cu1 126.21(17) . . ?
C12 O8 Cu1 110.44(16) . 3_667 ?
Cu1 O8 Cu1 97.38(7) . 3_667 ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.096