# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Robert LaDuca'
_publ_contact_author_email       LADUCA@MSU.EDU

_publ_section_title              
;
An Acentric Parallel Interpenetrated Dual-Ligand Zinc
Coordination Polymer from an In Situ Terminal-to-Internal Alkene
Rearrangement
;
loop_
_publ_author_name
'Robert LaDuca'
'Kyalamboka A. Brown'
'David P. Martin'

# Attachment '0znitadpafinaldisorder.cif'

data_ortho2
_database_code_depnum_ccdc_archive 'CCDC 683059'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H13 N3 O4 Zn'
_chemical_formula_weight         364.65

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Aba2

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

_cell_length_a                   16.846(10)
_cell_length_b                   16.926(10)
_cell_length_c                   11.193(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3192(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17297
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         28.23
_reflns_number_total             3696
_reflns_number_gt                2775
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The carbon atoms of the minor disordered component
of the mesaconate ligand was modeled
with equivalent anisotropic thermal parameters
in order to permit acceptable refinement of these parameters
and avoid non-positive definite thermal parameters.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0473P)²+3.7414P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_number_reflns         3696
_refine_ls_number_parameters     215
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.85344(2) 0.58421(2) 0.44719(8) 0.04930(13) Uani 1 1 d . . .
O1 O 0.77792(16) 0.67209(17) 0.4501(6) 0.0809(8) Uani 1 1 d . A .
O2 O 0.87960(16) 0.75284(16) 0.4474(7) 0.0734(7) Uani 1 1 d . A .
O3 O 0.73156(19) 1.0039(2) 0.4444(7) 0.0966(10) Uani 1 1 d . . .
O4 O 0.6265(3) 0.9333(2) 0.4464(9) 0.1125(14) Uani 1 1 d . . .
N1 N 0.9125(3) 0.5923(2) 0.2901(4) 0.0478(11) Uani 1 1 d . . .
N2 N 1.00178(17) 0.6304(2) -0.0513(6) 0.0579(7) Uani 1 1 d D . .
H2N H 1.0446(16) 0.660(2) -0.059(7) 0.069 Uiso 1 1 d D . .
N3 N 0.9067(3) 0.5903(3) -0.3935(4) 0.0523(13) Uani 1 1 d . . .
C1 C 0.9704(3) 0.6448(3) 0.2686(4) 0.0560(11) Uani 1 1 d . . .
H1 H 0.9914 0.6731 0.3324 0.067 Uiso 1 1 calc R . .
C2 C 0.9993(3) 0.6584(3) 0.1577(4) 0.0530(10) Uani 1 1 d . . .
H2 H 1.0388 0.6961 0.1465 0.064 Uiso 1 1 calc R . .
C3 C 0.9701(3) 0.6159(3) 0.0596(5) 0.0499(13) Uani 1 1 d . . .
C4 C 0.9130(3) 0.5600(3) 0.0828(4) 0.0588(11) Uani 1 1 d . . .
H4 H 0.8922 0.5295 0.0212 0.071 Uiso 1 1 calc R . .
C5 C 0.8865(3) 0.5497(3) 0.1998(4) 0.0563(11) Uani 1 1 d . . .
H5 H 0.8487 0.5109 0.2147 0.068 Uiso 1 1 calc R . .
C6 C 0.9838(3) 0.6030(3) -0.3739(4) 0.0539(11) Uani 1 1 d . . .
H6 H 1.0178 0.6037 -0.4394 0.065 Uiso 1 1 calc R . .
C7 C 1.0157(3) 0.6152(3) -0.2629(4) 0.0551(11) Uani 1 1 d . . .
H7 H 1.0699 0.6241 -0.2554 0.066 Uiso 1 1 calc R . .
C8 C 0.9687(3) 0.6146(3) -0.1622(5) 0.0480(12) Uani 1 1 d . . .
C9 C 0.8873(3) 0.6025(4) -0.1817(4) 0.0731(16) Uani 1 1 d . . .
H9 H 0.8519 0.6023 -0.1181 0.088 Uiso 1 1 calc R . .
C10 C 0.8613(3) 0.5911(4) -0.2950(5) 0.0709(16) Uani 1 1 d . . .
H10 H 0.8071 0.5832 -0.3054 0.085 Uiso 1 1 calc R . .
C11 C 0.8075(3) 0.7396(3) 0.4547(9) 0.0731(12) Uani 1 1 d . . .
C14 C 0.6999(3) 0.9398(3) 0.4495(10) 0.0842(15) Uani 1 1 d . . .
C12 C 0.7440(6) 0.8057(8) 0.4817(12) 0.112(2) Uani 0.70 1 d PD A 1
C13 C 0.7620(6) 0.8687(7) 0.4489(18) 0.112(2) Uani 0.70 1 d P A 1
H13 H 0.8134 0.8775 0.4220 0.134 Uiso 0.70 1 calc PR A 1
C15 C 0.6645(5) 0.7772(5) 0.5230(11) 0.112(2) Uani 0.70 1 d PD A 1
H15A H 0.6541 0.7261 0.4894 0.167 Uiso 0.70 1 calc PR A 1
H15B H 0.6243 0.8136 0.4975 0.167 Uiso 0.70 1 calc PR A 1
H15C H 0.6643 0.7737 0.6086 0.167 Uiso 0.70 1 calc PR A 1
C12A C 0.762(2) 0.811(2) 0.421(2) 0.158(9) Uani 0.30 1 d PD A 2
C13A C 0.733(2) 0.861(2) 0.452(4) 0.158(9) Uani 0.30 1 d P A 2
H13A H 0.7232 0.8466 0.5302 0.189 Uiso 0.30 1 calc PR A 2
C15A C 0.722(2) 0.8178(15) 0.293(2) 0.158(9) Uani 0.30 1 d PD A 2
H15D H 0.6949 0.7693 0.2736 0.237 Uiso 0.30 1 calc PR A 2
H15E H 0.7616 0.8282 0.2338 0.237 Uiso 0.30 1 calc PR A 2
H15F H 0.6838 0.8604 0.2933 0.237 Uiso 0.30 1 calc PR A 2


_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
Zn1 O1 1.958(3) . ?
Zn1 O3 1.975(3) 4_645 ?
Zn1 N3 1.999(5) 1_556 ?
Zn1 N1 2.024(5) . ?
O1 C11 1.247(5) . ?
O2 C11 1.239(5) . ?
O3 C14 1.210(6) . ?
O3 Zn1 1.975(3) 4_655 ?
O4 C14 1.241(6) . ?
N1 C5 1.317(6) . ?
N1 C1 1.342(7) . ?
N2 C3 1.373(8) . ?
N2 C8 1.387(8) . ?
N3 C6 1.335(7) . ?
N3 C10 1.342(7) . ?
N3 Zn1 1.999(5) 1_554 ?
C1 C2 1.353(6) . ?
C2 C3 1.401(7) . ?
C3 C4 1.374(7) . ?
C4 C5 1.395(6) . ?
C6 C7 1.369(6) . ?
C7 C8 1.377(7) . ?
C8 C9 1.404(7) . ?
C9 C10 1.355(7) . ?
C11 C12A 1.48(2) . ?
C11 C12 1.577(13) . ?
C14 C13A 1.45(2) . ?
C14 C13 1.594(13) . ?
C12 C13 1.167(18) . ?
C12 C15 1.496(10) . ?
C12A C13A 1.04(4) . ?
C12A C15A 1.588(18) . ?

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
O1 Zn1 O3 93.00(15) . 4_645 ?
O1 Zn1 N3 103.8(2) . 1_556 ?
O3 Zn1 N3 112.0(3) 4_645 1_556 ?
O1 Zn1 N1 106.4(2) . . ?
O3 Zn1 N1 112.9(3) 4_645 . ?
N3 Zn1 N1 123.40(13) 1_556 . ?
C11 O1 Zn1 115.9(3) . . ?
C14 O3 Zn1 107.3(3) . 4_655 ?
C5 N1 C1 117.8(5) . . ?
C5 N1 Zn1 117.8(4) . . ?
C1 N1 Zn1 123.9(3) . . ?
C3 N2 C8 128.3(3) . . ?
C6 N3 C10 114.7(5) . . ?
C6 N3 Zn1 126.3(4) . 1_554 ?
C10 N3 Zn1 118.5(4) . 1_554 ?
N1 C1 C2 122.7(4) . . ?
C1 C2 C3 120.3(5) . . ?
N2 C3 C4 124.5(5) . . ?
N2 C3 C2 118.7(5) . . ?
C4 C3 C2 116.8(5) . . ?
C3 C4 C5 119.2(4) . . ?
N1 C5 C4 123.1(4) . . ?
N3 C6 C7 123.7(4) . . ?
C6 C7 C8 121.1(4) . . ?
C7 C8 N2 120.1(5) . . ?
C7 C8 C9 115.8(5) . . ?
N2 C8 C9 124.1(5) . . ?
C10 C9 C8 118.8(5) . . ?
N3 C10 C9 125.9(5) . . ?
O2 C11 O1 123.7(4) . . ?
O2 C11 C12A 110(2) . . ?
O1 C11 C12A 121.7(19) . . ?
O2 C11 C12 123.3(5) . . ?
O1 C11 C12 112.8(5) . . ?
C12A C11 C12 28.2(12) . . ?
O3 C14 O4 121.1(4) . . ?
O3 C14 C13A 130.9(18) . . ?
O4 C14 C13A 107.9(18) . . ?
O3 C14 C13 112.8(5) . . ?
O4 C14 C13 125.9(6) . . ?
C13A C14 C13 18.1(19) . . ?
C13 C12 C15 128.6(14) . . ?
C13 C12 C11 114.3(9) . . ?
C15 C12 C11 115.9(9) . . ?
C12 C13 C14 121.2(10) . . ?
C13A C12A C11 145(3) . . ?
C13A C12A C15A 92(3) . . ?
C11 C12A C15A 121.2(18) . . ?
C12A C13A C14 159(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O2 0.880(19) 1.96(2) 2.811(4) 163(5) 6_764

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.058


