# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound1-W
_database_code_depnum_ccdc_archive 'CCDC 1856934'
_audit_update_record             
;
2018-07-19 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014

_chemical_name_systematic        
poly-[(mu3-itaconate-kO:k2O',O'':kO')(mu3-itaconate-kO:kO':kO'')tetraaquadizinc(II)]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H16 O12 Zn2'
_chemical_formula_sum            'C10 H16 O12 Zn2'
_chemical_formula_weight         458.97

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.2525(10)
_cell_length_b                   7.1877(5)
_cell_length_c                   13.1444(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.126(2)
_cell_angle_gamma                90
_cell_volume                     1520.43(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20608
_cell_measurement_theta_min      2.531
_cell_measurement_theta_max      28.726


_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    none
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    3.219
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_T_max  0.260

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20608
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.531
_diffrn_reflns_theta_max         28.726
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3918
_reflns_number_gt                2857
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
All nonn-hydrogen atoms have been anisotropically refined. Hydrogen
atoms were geometrically refined using isotropic ADPs which were 120% or 150%
those of the parent atoms, respectively for C-H and O-H bonds.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0067P)²+3.1311P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3918
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.23785(3) 0.68660(6) 0.76028(3) 0.00907(10) Uani 1 1 d . . . . .
Zn2 Zn 0.25569(3) 0.37573(6) 0.97532(3) 0.00940(10) Uani 1 1 d . . . . .
O11A O 0.32011(15) 0.7126(3) 0.68800(19) 0.0108(5) Uani 1 1 d . . . . .
O12A O 0.36606(15) 0.4280(3) 0.7487(2) 0.0134(6) Uani 1 1 d . . . . .
C1A C 0.3671(2) 0.5713(5) 0.6953(3) 0.0104(7) Uani 1 1 d . . . . .
C2A C 0.4264(2) 0.5870(5) 0.6354(3) 0.0104(7) Uani 1 1 d . . . . .
C21A C 0.4830(2) 0.4576(6) 0.6491(3) 0.0248(10) Uani 1 1 d . . . . .
H21C H 0.4860 0.3578 0.6954 0.030 Uiso 1 1 calc R U . . .
H21D H 0.5200 0.4657 0.6126 0.030 Uiso 1 1 calc R U . . .
C3A C 0.4179(2) 0.7535(5) 0.5617(3) 0.0122(8) Uani 1 1 d . . . . .
H3A1 H 0.4689 0.7687 0.5475 0.015 Uiso 1 1 calc R U . . .
H3A2 H 0.4100 0.8644 0.5989 0.015 Uiso 1 1 calc R U . . .
C4A C 0.3459(2) 0.7352(5) 0.4540(3) 0.0104(7) Uani 1 1 d . . . . .
O41A O 0.29650(14) 0.8759(3) 0.41745(19) 0.0093(5) Uani 1 1 d . . . . .
O42A O 0.33750(15) 0.5940(3) 0.3971(2) 0.0135(6) Uani 1 1 d . . . . .
O11B O 0.16740(15) 0.4781(3) 0.6781(2) 0.0115(5) Uani 1 1 d . . . . .
O12B O 0.16937(16) 0.3102(4) 0.8217(2) 0.0169(6) Uani 1 1 d . . . . .
C1B C 0.1410(2) 0.3469(5) 0.7229(3) 0.0100(7) Uani 1 1 d . . . . .
C2B C 0.0708(2) 0.2284(5) 0.6518(3) 0.0098(7) Uani 1 1 d . . . . .
C21B C 0.0338(2) 0.2654(6) 0.5469(3) 0.0184(9) Uani 1 1 d . . . . .
H21A H 0.0513 0.3660 0.5162 0.022 Uiso 1 1 calc R U . . .
H21B H -0.0096 0.1907 0.5038 0.022 Uiso 1 1 calc R U . . .
C3B C 0.0466(2) 0.0710(5) 0.7102(3) 0.0111(7) Uani 1 1 d . . . . .
H3B1 H -0.0020 0.0088 0.6597 0.013 Uiso 1 1 calc R U . . .
H3B2 H 0.0316 0.1216 0.7691 0.013 Uiso 1 1 calc R U . . .
C4B C 0.1158(2) -0.0700(5) 0.7566(3) 0.0104(7) Uani 1 1 d . . . . .
O41B O 0.15651(15) -0.1143(4) 0.69521(19) 0.0132(5) Uani 1 1 d . . . . .
O42B O 0.13014(15) -0.1410(3) 0.8479(2) 0.0145(6) Uani 1 1 d . . . . .
O1W O 0.35458(15) 0.2717(3) 0.9397(2) 0.0134(6) Uani 1 1 d . . . . .
O2W O 0.22378(14) 0.1123(4) 1.01315(19) 0.0118(5) Uani 1 1 d . . . . .
O3W O 0.16152(15) 0.5418(3) 0.9904(2) 0.0126(6) Uani 1 1 d . . . . .
O4W O 0.32039(16) 0.4026(3) 1.1405(2) 0.0164(6) Uani 1 1 d . . . . .
H11W H 0.3528 0.1540 0.9308 0.025 Uiso 1 1 d . U . . .
H12W H 0.3600 0.3148 0.8824 0.025 Uiso 1 1 d . U . . .
H21W H 0.2080 0.0890 1.0666 0.025 Uiso 1 1 d . U . . .
H22W H 0.1924 0.0430 0.9619 0.025 Uiso 1 1 d . U . . .
H31W H 0.1504 0.5679 1.0480 0.025 Uiso 1 1 d . U . . .
H32W H 0.1521 0.6453 0.9550 0.025 Uiso 1 1 d . U . . .
H41W H 0.3275 0.5074 1.1758 0.025 Uiso 1 1 d . U . . .
H42W H 0.3419 0.3196 1.1906 0.025 Uiso 1 1 d . U . . .


_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 O41B 1.971(2) 1_565 ?
Zn1 O11A 1.981(2) . ?
Zn1 O11B 1.985(2) . ?
Zn1 O41A 1.997(2) 4_576 ?
Zn2 O4W 2.062(2) . ?
Zn2 O1W 2.065(2) . ?
Zn2 O2W 2.082(2) . ?
Zn2 O3W 2.083(2) . ?
Zn2 O12B 2.085(3) . ?
Zn2 O41A 2.156(2) 4_576 ?
O11A C1A 1.281(4) . ?
O12A C1A 1.250(4) . ?
C1A C2A 1.504(4) . ?
C2A C21A 1.313(5) . ?
C2A C3A 1.513(5) . ?
C21A H21C 0.9300 . ?
C21A H21D 0.9300 . ?
C3A C4A 1.516(5) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A O42A 1.238(4) . ?
C4A O41A 1.297(4) . ?
O41A Zn1 1.997(2) 4_575 ?
O41A Zn2 2.156(2) 4_575 ?
O11B C1B 1.280(4) . ?
O12B C1B 1.240(4) . ?
C1B C2B 1.499(5) . ?
C2B C21B 1.321(5) . ?
C2B C3B 1.508(5) . ?
C21B H21A 0.9300 . ?
C21B H21B 0.9300 . ?
C3B C4B 1.517(5) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B O42B 1.244(4) . ?
C4B O41B 1.285(4) . ?
O41B Zn1 1.971(2) 1_545 ?
O1W H11W 0.8536 . ?
O1W H12W 0.8503 . ?
O2W H21W 0.8561 . ?
O2W H22W 0.8558 . ?
O3W H31W 0.8657 . ?
O3W H32W 0.8610 . ?
O4W H41W 0.8695 . ?
O4W H42W 0.8666 . ?

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
O41B Zn1 O11A 104.16(10) 1_565 . ?
O41B Zn1 O11B 96.40(10) 1_565 . ?
O11A Zn1 O11B 102.38(10) . . ?
O41B Zn1 O41A 128.93(10) 1_565 4_576 ?
O11A Zn1 O41A 109.51(10) . 4_576 ?
O11B Zn1 O41A 112.06(10) . 4_576 ?
O4W Zn2 O1W 95.45(10) . . ?
O4W Zn2 O2W 85.59(10) . . ?
O1W Zn2 O2W 92.07(9) . . ?
O4W Zn2 O3W 89.47(10) . . ?
O1W Zn2 O3W 164.96(9) . . ?
O2W Zn2 O3W 102.48(9) . . ?
O4W Zn2 O12B 165.33(10) . . ?
O1W Zn2 O12B 93.37(10) . . ?
O2W Zn2 O12B 82.39(10) . . ?
O3W Zn2 O12B 84.97(10) . . ?
O4W Zn2 O41A 99.92(10) . 4_576 ?
O1W Zn2 O41A 79.53(9) . 4_576 ?
O2W Zn2 O41A 170.30(9) . 4_576 ?
O3W Zn2 O41A 85.64(9) . 4_576 ?
O12B Zn2 O41A 93.19(10) . 4_576 ?
C1A O11A Zn1 115.6(2) . . ?
O12A C1A O11A 123.9(3) . . ?
O12A C1A C2A 120.4(3) . . ?
O11A C1A C2A 115.6(3) . . ?
C21A C2A C1A 119.1(3) . . ?
C21A C2A C3A 123.0(3) . . ?
C1A C2A C3A 117.8(3) . . ?
C2A C21A H21C 120.0 . . ?
C2A C21A H21D 120.0 . . ?
H21C C21A H21D 120.0 . . ?
C2A C3A C4A 112.8(3) . . ?
C2A C3A H3A1 109.0 . . ?
C4A C3A H3A1 109.0 . . ?
C2A C3A H3A2 109.0 . . ?
C4A C3A H3A2 109.0 . . ?
H3A1 C3A H3A2 107.8 . . ?
O42A C4A O41A 119.8(3) . . ?
O42A C4A C3A 120.9(3) . . ?
O41A C4A C3A 119.1(3) . . ?
C4A O41A Zn1 103.2(2) . 4_575 ?
C4A O41A Zn2 140.2(2) . 4_575 ?
Zn1 O41A Zn2 116.30(11) 4_575 4_575 ?
C1B O11B Zn1 123.8(2) . . ?
C1B O12B Zn2 147.2(2) . . ?
O12B C1B O11B 124.5(3) . . ?
O12B C1B C2B 117.2(3) . . ?
O11B C1B C2B 118.3(3) . . ?
C21B C2B C1B 120.9(3) . . ?
C21B C2B C3B 124.3(3) . . ?
C1B C2B C3B 114.7(3) . . ?
C2B C21B H21A 120.0 . . ?
C2B C21B H21B 120.0 . . ?
H21A C21B H21B 120.0 . . ?
C2B C3B C4B 112.5(3) . . ?
C2B C3B H3B1 109.1 . . ?
C4B C3B H3B1 109.1 . . ?
C2B C3B H3B2 109.1 . . ?
C4B C3B H3B2 109.1 . . ?
H3B1 C3B H3B2 107.8 . . ?
O42B C4B O41B 122.7(3) . . ?
O42B C4B C3B 121.0(3) . . ?
O41B C4B C3B 116.3(3) . . ?
C4B O41B Zn1 111.8(2) . 1_545 ?
Zn2 O1W H11W 113.5 . . ?
Zn2 O1W H12W 115.6 . . ?
H11W O1W H12W 104.5 . . ?
Zn2 O2W H21W 124.3 . . ?
Zn2 O2W H22W 119.2 . . ?
H21W O2W H22W 103.5 . . ?
Zn2 O3W H31W 129.3 . . ?
Zn2 O3W H32W 116.5 . . ?
H31W O3W H32W 103.1 . . ?
Zn2 O4W H41W 124.2 . . ?
Zn2 O4W H42W 131.0 . . ?
H41W O4W H42W 104.6 . . ?

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
O1W H11W O42A 0.85 1.83 2.682(3) 173.0 4_566
O1W H12W O12A 0.85 1.97 2.821(3) 175.8 .
O2W H21W O11B 0.86 1.90 2.755(3) 175.3 4_566
O2W H22W O42B 0.86 2.00 2.849(4) 173.1 .
O3W H31W O41B 0.87 1.93 2.774(3) 164.9 4_566
O3W H32W O42B 0.86 2.03 2.875(3) 169.2 1_565
O4W H41W O11A 0.87 2.03 2.836(3) 154.3 4_576
O4W H42W O12A 0.87 1.92 2.736(3) 155.7 4_566

_refine_diff_density_max         1.163
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.143

_shelxl_version_number           2014-3



_exptl_crystal_preparation       Luminescent
