# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Zn2(MeIm)2CO3
_database_code_depnum_ccdc_archive 'CCDC 1942361'
loop_
_audit_author_name
_audit_author_address
'B. Kariuki'
;Cardiff university
United Kingdom
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_publcif_datablock.id            {675528ef-a9e9-4444-bb53-6e67182a8cdb}

_pd_block_id                     2015-06-26T12:24|Zn2(MeIm)2CO3|||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2015-06-26T12:24|Zn2(MeIm)2CO3_H_01||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    294
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_ambient_temperature      294

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS

_pd_phase_name                   Zn(Meimi)2ZnCo3
_cell_length_a                   10.52947(26)
_cell_length_b                   12.0539(4)
_cell_length_c                   4.69283(11)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     595.62(4)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b a 2'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x+1/2,-y+1/2,+z
4 -x,-y,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C1 0.2785(7) 0.2540(4) 0.5936(7) 1.0 Uiso 0.0363(7) 4
N N2 0.2176(8) 0.1654(8) 0.6924(27) 1.0 Uiso 0.0363(7) 4
C C3 0.3020(11) 0.1203(4) 0.8790(8) 1.0 Uiso 0.0363(7) 4
H H4 0.2840(16) 0.0490(4) 1.0135(10) 1.0 Uiso 0.0436(8) 4
C C5 0.4150(9) 0.1699(7) 0.8442(12) 1.0 Uiso 0.0363(7) 4
H H6 0.5028(11) 0.1450(11) 0.9459(17) 1.0 Uiso 0.0436(8) 4
N N7 0.4018(8) 0.2557(10) 0.6578(28) 1.0 Uiso 0.0363(7) 4
C C8 0.2187(12) 0.3345(5) 0.3951(8) 1.0 Uiso 0.0363(7) 4
H H9 0.266(6) 0.4115(25) 0.409(16) 1.0 Uiso 0.0436(8) 4
H H10 0.1221(28) 0.345(6) 0.451(13) 1.0 Uiso 0.0436(8) 4
H H11 0.225(8) 0.304(4) 0.1841(27) 1.0 Uiso 0.0436(8) 4
O O12 -0.0322(10) -0.0867(4) 0.2219(26) 1.0 Uiso 0.0363(7) 4
O O13 0.0 0.0 -0.1793(26) 1.0 Uiso 0.0363(7) 2
C C14 0.0 0.0 0.0900(26) 1.0 Uiso 0.0363(7) 2
Zn Zn15 0.45754(28) 0.63619(22) 0.6403(16) 1.0 Uiso 0.0363(7) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 18.0
N 8.0
H 20.0
O 6.0
Zn 4.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C9 H10 N4 O3 Zn2'
_chemical_formula_weight         352.96
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.33(1) ? ? ?
C1 N7 1.33(1) ? ? ?
C1 C8 1.485(9) ? ? ?
N2 C3 1.36(1) ? ? ?
C3 H4 1.083(7) ? ? ?
C3 C5 1.34(1) ? ? ?
C5 H6 1.08(1) ? ? ?
C5 N7 1.36(1) ? ? ?
C8 H9 1.06(4) ? ? ?
C8 H10 1.06(4) ? ? ?
C8 H11 1.06(2) ? ? ?
O12 C14 1.26 ? ? ?
O13 C14 1.26 ? ? ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 C5 C3 109.0(8) ? ? ? ?
C5 C3 N2 108.8(7) ? ? ? ?
C3 N2 C1 103.3(8) ? ? ? ?
N2 C1 N7 113.8(8) ? ? ? ?
C1 N7 C5 103.5(8) ? ? ? ?
N7 C1 C8 123.0(7) ? ? ? ?
