# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_xtal2_250k_wav_fin
_database_code_depnum_ccdc_archive 'CCDC 2237784'
loop_
_audit_author_name
_audit_author_address
'Thomas Hitchings'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2023-06-07 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_xtal2_250k_wav_fin  
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Quasi-Laue neutron diffraction with limited correction for absorption for large crystal.
;
_vrf_PLAT020_xtal2_250k_wav_fin  
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.782 Report
RESPONSE: Quasi-Laue neutron diffraction with limited correction for absorption for large crystal.
;
_vrf_THETM01_xtal2_250k_wav_fin  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Laue neutron diffraction source with wavelength range 0.85-1.7 angstrom.
;
_vrf_PLAT089_xtal2_250k_wav_fin  
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       4.39 Note
RESPONSE: Atoms refined anisotropically, low data completeness and high dmin
;
_vrf_PLAT250_xtal2_250k_wav_fin  
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.9 Note
RESPONSE: Rotation around a single phi axis.
;
# Added during the CSD deposition process: Wednesday 07 June 2023 01:00 PM
# end Validation Reply Form

_audit_creation_date             2023-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        'Hydrazinium magnesium formate'
_chemical_formula_moiety         'C3 H3 Mg O6, H5 N2.001'
_chemical_formula_sum            'C3 H8 Mg N2 O6'
_chemical_formula_weight         192.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Mg Mg 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
N N 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O O 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.460
_cell_length_b                   7.870
_cell_length_c                   13.690
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     803.7
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6555
_cell_measurement_temperature    250
_cell_measurement_theta_max      33
_cell_measurement_theta_min      4
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             196
_exptl_crystal_preparation       
'cyrstalised from methanol,ferroelectric properties'
_exptl_crystal_recrystallization_method 'cyrstalised from methanol'
_exptl_crystal_size_max          1.4
_exptl_crystal_size_mid          1.1
_exptl_crystal_size_min          0.6
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.7820
_diffrn_reflns_av_unetI/netI     0.4417
_diffrn_reflns_Laue_measured_fraction_full 0.578
_diffrn_reflns_Laue_measured_fraction_max 0.715
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6555
_diffrn_reflns_point_group_measured_fraction_full 0.600
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         33.736
_diffrn_reflns_theta_min         4.378
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.578
_diffrn_measured_fraction_theta_max 0.715
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_method       Laue
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     1.000
_diffrn_source                   ?
_diffrn_source_details           thermal
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    0.634
_reflns_Friedel_fraction_max     0.813
_reflns_number_gt                463
_reflns_number_total             870
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.226
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         870
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.2499
_refine_ls_R_factor_gt           0.1292
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+44.7262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2550
_refine_ls_wR_factor_ref         0.2997
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 H1A-N1
 1.2 with sigma of 0.02
 C2-H5A
 1.2 with sigma of 0.02
 N2A-H3
 1.2 with sigma of 0.02
 H1C-N1
 1.2 with sigma of 0.02
 N2A-H2A
 1.2 with sigma of 0.02
 N1-H1A
 1.2 with sigma of 0.02
 N2B-H2B
 1.2 with sigma of 0.02
 H1B-N1
 1.2 with sigma of 0.02
 N1-N2B
 1.4 with sigma of 0.02
 N1-N2A
 1.4 with sigma of 0.02
 N2B-H3
 1.2 with sigma of 0.02
 C1-H4A
 1.2 with sigma of 0.02
 C3-H6B
 1.2 with sigma of 0.02
 C2-H5B
 1.2 with sigma of 0.02
 C3-H6A
 1.2 with sigma of 0.02
 C1-H4B
 1.2 with sigma of 0.02
 O4-H5B
 1.95 with sigma of 0.04
 H2B-H3
 1.9 with sigma of 0.05
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N2B) \\sim Ueq, Uanis(N2A) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 1
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(H4B) \\sim Ueq, Uanis(H4A)
\\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.015 and sigma for terminal
atoms of 0.03
Uanis(Mg1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) = Uanis(C2) = Uanis(O4) = Uanis(H5B) = Uanis(H5A)
Uanis(O6) = Uanis(C3) = Uanis(O5) = Uanis(H6B) = Uanis(H6A)
Uanis(O1) = Uanis(C1) = Uanis(O2) = Uanis(H4A) = Uanis(H4B)
Uanis(H2B) = Uanis(H3) = Uanis(N2B) = Uanis(N2A) = Uanis(H2A)
Uanis(H1A) = Uanis(H1B) = Uanis(N1) = Uanis(H1C)
3. Others
 1*[Sof(N2B)]+1*[Sof(N2A)]=1 with esd of 0.01
 Fixed Sof: H6A(0.5) H5A(0.5) H6B(0.5) H4A(0.5) H4B(0.5) H2A(0.88) H2B(0.12)
 H5B(0.5)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Mg1 Mg 0.755(3) 0.730(2) 0.665(2) 0.017(5) Uani 1 1 d . U . . .
O6 O 1.095(3) 0.325(2) 0.7150(15) 0.024(3) Uani 1 1 d . . . . .
O3 O 0.616(3) 0.622(2) 0.5538(17) 0.032(3) Uani 1 1 d . . . A 1
O4 O 0.416(3) 0.634(2) 0.4292(16) 0.032(3) Uani 1 1 d D . . . .
O5 O 0.916(3) 0.513(2) 0.6524(16) 0.024(3) Uani 1 1 d . . . . .
N1 N 0.738(3) 0.681(2) 0.9659(19) 0.109(7) Uani 1 1 d D U . . .
C3 C 1.004(3) 0.454(2) 0.7157(13) 0.024(3) Uani 1 1 d D . . . .
C2 C 0.502(3) 0.693(2) 0.4967(12) 0.032(3) Uani 1 1 d D . . . .
O2 O 0.398(3) 1.124(2) 0.7283(17) 0.032(3) Uani 1 1 d . U . B 1
C1 C 0.500(3) 1.0030(18) 0.7289(16) 0.032(3) Uani 1 1 d D U . . .
O1 O 0.598(3) 0.944(3) 0.6615(17) 0.032(3) Uani 1 1 d . U . . .
H6A H 0.927(8) 0.480(7) 0.790(3) 0.024(3) Uani 0.5 1 d D . P C 1
N2A N 0.815(5) 0.781(2) 1.038(2) 0.122(11) Uani 0.89(4) 1 d D U P D 2
H1A H 0.785(10) 0.714(7) 0.885(3) 0.109(7) Uani 1 1 d D . . E 2
H1B H 0.590(5) 0.684(7) 0.939(5) 0.109(7) Uani 1 1 d D . . F 2
H5A H 0.455(9) 0.825(5) 0.530(5) 0.032(3) Uani 0.5 1 d D . P A 1
H1C H 0.789(10) 0.550(5) 0.994(4) 0.109(7) Uani 1 1 d D . . G 2
H3 H 0.754(9) 0.919(4) 1.039(6) 0.122(11) Uani 1 1 d D . . . .
H6B H 1.055(8) 0.540(7) 0.782(4) 0.024(3) Uani 0.5 1 d D . P C 2
H4A H 0.503(10) 0.913(6) 0.799(3) 0.032(3) Uani 0.5 1 d D U P B 2
H4B H 0.597(8) 1.001(8) 0.799(4) 0.032(3) Uani 0.5 1 d D U P B 3
N2B N 0.67(2) 0.845(9) 0.977(11) 0.122(11) Uani 0.11(4) 1 d D U P D 1
H2A H 0.769(12) 0.740(6) 1.118(3) 0.122(11) Uani 0.88 1 d D . P D 2
H2B H 0.71(8) 0.92(4) 0.905(10) 0.122(11) Uani 0.12 1 d D . P D 1
H5B H 0.540(8) 0.837(4) 0.479(5) 0.032(3) Uani 0.5 1 d D . P 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
Mg1 O6 2.13(3) 3_756 ?
Mg1 O3 2.03(3) . ?
Mg1 O4 2.07(3) 4_566 ?
Mg1 O5 2.09(3) . ?
Mg1 O2 2.03(3) 3_646 ?
Mg1 O1 2.06(3) . ?
O6 Mg1 2.13(3) 3_746 ?
O6 C3 1.22(3) . ?
O3 C2 1.28(3) . ?
O4 Mg1 2.07(3) 4_466 ?
O4 C2 1.21(3) . ?
O5 C3 1.18(3) . ?
N1 N2A 1.39(2) . ?
N1 H1A 1.19(2) . ?
N1 H1B 1.17(3) . ?
N1 H1C 1.16(3) . ?
N1 N2B 1.39(3) . ?
C3 H6A 1.19(3) . ?
C3 H6B 1.19(3) . ?
C2 H5A 1.19(3) . ?
C2 H5B 1.19(3) . ?
O2 Mg1 2.03(3) 3_656 ?
O2 C1 1.22(3) . ?
C1 O1 1.26(3) . ?
C1 H4A 1.19(3) . ?
C1 H4B 1.20(3) . ?
N2A H3 1.18(3) . ?
N2A H2A 1.19(3) . ?
H3 N2B 1.20(3) . ?
N2B H3 1.20(3) . ?
N2B H2B 1.20(3) . ?

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
O3 Mg1 O6 176.2(13) . 3_756 ?
O3 Mg1 O4 92.5(15) . 4_566 ?
O3 Mg1 O5 83.8(11) . . ?
O3 Mg1 O2 94.8(11) . 3_646 ?
O3 Mg1 O1 91.8(12) . . ?
O4 Mg1 O6 89.4(11) 4_566 3_756 ?
O4 Mg1 O5 92.0(11) 4_566 . ?
O5 Mg1 O6 92.9(12) . 3_756 ?
O2 Mg1 O6 83.6(13) 3_646 3_756 ?
O2 Mg1 O4 171.7(14) 3_646 4_566 ?
O2 Mg1 O5 92.8(12) 3_646 . ?
O2 Mg1 O1 92.0(12) 3_646 . ?
O1 Mg1 O6 91.6(11) . 3_756 ?
O1 Mg1 O4 83.7(11) . 4_566 ?
O1 Mg1 O5 173.7(18) . . ?
C3 O6 Mg1 125.7(16) . 3_746 ?
C2 O3 Mg1 128.2(14) . . ?
C2 O4 Mg1 125.7(14) . 4_466 ?
C3 O5 Mg1 125.3(19) . . ?
H1A N1 N2A 115(4) . . ?
H1B N1 N2A 127(3) . . ?
H1B N1 H1A 89(5) . . ?
H1C N1 N2A 98(4) . . ?
H1C N1 H1A 114(5) . . ?
H1C N1 H1B 115(5) . . ?
O5 C3 O6 129(2) . . ?
O5 C3 H6A 107(4) . . ?
O5 C3 H6B 121(3) . . ?
H6A C3 O6 115(3) . . ?
H6B C3 O6 107(3) . . ?
O4 C2 O3 130.3(16) . . ?
H5A C2 O3 110(3) . . ?
H5A C2 O4 118(4) . . ?
H5B C2 O4 109(3) . . ?
C1 O2 Mg1 132(2) . 3_656 ?
O2 C1 O1 130(2) . . ?
H4A C1 O1 111(3) . . ?
H4B C1 O1 103(3) . . ?
C1 O1 Mg1 127.6(19) . . ?
H3 N2A N1 112(3) . . ?
H3 N2A H2A 97(6) . . ?
H2A N2A N1 113(3) . . ?
H3 N2B N1 111(4) . . ?
H3 N2B H2B 103(6) . . ?
H2B N2B N1 108(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O6 C3 O5 -179(2) 3_746 . . . ?
Mg1 O6 C3 H6A -37(4) 3_746 . . . ?
Mg1 O6 C3 H6B 20(4) 3_746 . . . ?
Mg1 O3 C2 O4 180(3) . . . . ?
Mg1 O3 C2 H5A -16(5) . . . . ?
Mg1 O3 C2 H5B 35(5) . . . . ?
Mg1 O4 C2 O3 -174(2) 4_466 . . . ?
Mg1 O4 C2 H5A 23(6) 4_466 . . . ?
Mg1 O4 C2 H5B -28(5) 4_466 . . . ?
Mg1 O5 C3 O6 177(2) . . . . ?
Mg1 O5 C3 H6A 32(4) . . . . ?
Mg1 O5 C3 H6B -24(5) . . . . ?
Mg1 O2 C1 O1 -177(2) 3_656 . . . ?
Mg1 O2 C1 H4A 10(6) 3_656 . . . ?
Mg1 O2 C1 H4B -44(5) 3_656 . . . ?
N1 N2A H3 N2B 3(11) . . . . ?
O2 C1 O1 Mg1 -176(2) . . . . ?
N2A N1 N2B H3 2(10) . . . . ?
N2A N1 N2B H2B 115(16) . . . . ?
N2A H3 N2B N1 -2(11) . . . . ?
N2A H3 N2B H2B -118(27) . . . . ?
H1A N1 N2A H3 74(7) . . . . ?
H1A N1 N2A H2A -178(6) . . . . ?
H1A N1 N2B H3 -116(15) . . . . ?
H1A N1 N2B H2B -3(19) . . . . ?
H1B N1 N2A H3 -35(7) . . . . ?
H1B N1 N2A H2A 73(6) . . . . ?
H1B N1 N2B H3 155(18) . . . . ?
H1B N1 N2B H2B -92(20) . . . . ?
H1C N1 N2A H3 -165(6) . . . . ?
H1C N1 N2A H2A -57(6) . . . . ?
H1C N1 N2B H3 45(30) . . . . ?
H1C N1 N2B H2B 157(29) . . . . ?
H4A C1 O1 Mg1 -3(5) . . . . ?
H4B C1 O1 Mg1 48(4) . . . . ?
N2B N1 N2A H3 -2(11) . . . . ?
N2B N1 N2A H2A 106(11) . . . . ?
H2A N2A H3 N2B -115(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xtal2_330k_wav
_database_code_depnum_ccdc_archive 'CCDC 2237786'
loop_
_audit_author_name
_audit_author_address
'Thomas Hitchings'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2023-06-07 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_xtal2_330k_wav      
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Quasi-Laue neutron diffraction with limited correction for absorption for large crystal.
;
_vrf_PLAT020_xtal2_330k_wav      
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.530 Report
RESPONSE: Quasi-Laue neutron diffraction with limited correction for absorption for large crystal.
;
_vrf_THETM01_xtal2_330k_wav      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Laue neutron diffraction source with wavelength range 0.85-1.7 angstrom.
;
_vrf_PLAT089_xtal2_330k_wav      
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       4.62 Note
RESPONSE:  Atoms refined anisotropically, low data completeness and high dmin
;
_vrf_PLAT250_xtal2_330k_wav      
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        6.1 Note
RESPONSE: Rotation around a single phi axis.
;
_vrf_PLAT911_xtal2_330k_wav      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.555        152 Report
RESPONSE: Rotation around a single phi axis.
;
# Added during the CSD deposition process: Wednesday 07 June 2023 01:07 PM
# end Validation Reply Form

_audit_creation_date             2023-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        'Hydrazinium magnesium formate'
_chemical_formula_moiety         'C3 H3 Mg O6, H5 N2'
_chemical_formula_sum            'C3 H8 Mg N2 O6'
_chemical_formula_weight         192.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Mg Mg 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
N N 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O O 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.520
_cell_length_b                   7.880
_cell_length_c                   13.660
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     809.5
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7269
_cell_measurement_temperature    329.999
_cell_measurement_theta_max      33.742
_cell_measurement_theta_min      4.201
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             196
_exptl_crystal_preparation       
'crystalised from methanol,ferroelectric properties'
_exptl_crystal_recrystallization_method 'crystalised from methanol'
_exptl_crystal_size_max          1.4
_exptl_crystal_size_mid          1.1
_exptl_crystal_size_min          0.6
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.5301
_diffrn_reflns_av_unetI/netI     0.2263
_diffrn_reflns_Laue_measured_fraction_full 0.637
_diffrn_reflns_Laue_measured_fraction_max 0.784
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7269
_diffrn_reflns_point_group_measured_fraction_full 0.655
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         33.742
_diffrn_reflns_theta_min         4.201
_diffrn_ambient_temperature      330
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.637
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_method       ?
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     1.000
_diffrn_source                   ?
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.683
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                504
_reflns_number_total             953
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.214
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         953
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.2339
_refine_ls_R_factor_gt           0.1347
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1363P)²+24.4489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2855
_refine_ls_wR_factor_ref         0.3468
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 H1A-N1
 1.2 with sigma of 0.05
 N2A-H3
 1.2 with sigma of 0.05
 H1B-N1
 1.2 with sigma of 0.05
 N2A-H2A
 1.2 with sigma of 0.05
 N1-H1A
 1.2 with sigma of 0.05
 C2-H5A
 1.1 with sigma of 0.05
 N2B-H2B
 1.2 with sigma of 0.05
 H1C-N1
 1.2 with sigma of 0.025
 N2B-H3
 1.1 with sigma of 0.01
 N2B-N1
 1.4 with sigma of 0.02
 N2A-N1
 1.4 with sigma of 0.02
 O4-H5B
 1.95 with sigma of 0.04
 C1-H4B \\sim C1-H4A
 with sigma of 0.01
 C3-H6A \\sim C3-H6B
 with sigma of 0.01
 C2-H5B \\sim C2-H5A
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(N2A) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(H1A) \\sim Ueq, Uanis(H1C)
\\sim Ueq, Uanis(H1B) \\sim Ueq, Uanis(N2B) \\sim Ueq, Uanis(H3) \\sim Ueq,
Uanis(H2A) \\sim Ueq, Uanis(H2B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O6) = Uanis(C3) = Uanis(O5) = Uanis(H6B) = Uanis(H6A)
Uanis(O1) = Uanis(C1) = Uanis(O2) = Uanis(H4A) = Uanis(H4B)
Uanis(O3) = Uanis(C2) = Uanis(O4) = Uanis(H5B) = Uanis(H5A)
Uanis(H1A) = Uanis(H1C) = Uanis(H1B)
Uanis(N2B) = Uanis(N2A) = Uanis(N1)
Uanis(H2B) = Uanis(H3) = Uanis(H2A)
3. Rigid body (RIGU) restrains
 N2A, N1, H1A, H1C, H1B, N2B, H3, H2A, H2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 1*[Sof(N2B)]+1*[Sof(N2A)]=1 with esd of 0.01
 Fixed Sof: H6A(0.5) H5A(0.5) H6B(0.5) H4A(0.5) H4B(0.5) H2A(0.62) H2B(0.38)
 H5B(0.5)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Mg1 Mg 0.752(2) 0.7445(18) 0.6686(13) 0.021(4) Uani 1 1 d . . . . .
O6 O 1.097(2) 0.332(2) 0.7192(12) 0.040(3) Uani 1 1 d . . . . .
O3 O 0.607(3) 0.634(3) 0.5578(12) 0.046(3) Uani 1 1 d . . . A 1
O4 O 0.409(3) 0.634(3) 0.4351(12) 0.046(3) Uani 1 1 d D . . . .
O5 O 0.908(2) 0.526(2) 0.6604(14) 0.040(3) Uani 1 1 d . . . . .
N1 N 0.735(4) 0.676(2) 0.9728(16) 0.125(7) Uani 1 1 d D U . . .
C3 C 1.004(2) 0.459(2) 0.7142(13) 0.040(3) Uani 1 1 d D . . . .
C2 C 0.502(2) 0.699(3) 0.4992(11) 0.046(3) Uani 1 1 d D . . . .
O2 O 0.403(2) 1.139(2) 0.7203(14) 0.042(3) Uani 1 1 d . . . B 1
C1 C 0.5007(18) 1.0127(19) 0.7242(17) 0.042(3) Uani 1 1 d D . . . .
O1 O 0.597(2) 0.960(2) 0.6596(15) 0.042(3) Uani 1 1 d . . . . .
H6A H 0.951(8) 0.500(7) 0.786(4) 0.040(3) Uani 0.5 1 d D . P C 1
N2A N 0.704(6) 0.786(4) 1.045(2) 0.125(7) Uani 0.62(3) 1 d D U P D 2
H1A H 0.698(11) 0.686(9) 0.894(3) 0.150(11) Uani 1 1 d D U . . .
H1C H 0.683(12) 0.618(7) 1.046(4) 0.150(11) Uani 1 1 d D U . E 1
H5A H 0.459(8) 0.819(7) 0.534(4) 0.046(3) Uani 0.5 1 d D . P A 1
H1B H 0.869(9) 0.623(8) 0.966(6) 0.150(11) Uani 1 1 d D U . . .
H3 H 0.819(8) 0.873(5) 1.061(3) 0.125(11) Uani 1 1 d D U . . .
H6B H 1.054(8) 0.569(6) 0.755(4) 0.040(3) Uani 0.5 1 d D . P C 2
H4A H 0.446(7) 0.921(7) 0.775(4) 0.042(3) Uani 0.5 1 d D . P B 2
H4B H 0.603(7) 1.008(7) 0.780(4) 0.042(3) Uani 0.5 1 d D . P B 3
N2B N 0.803(9) 0.837(4) 0.983(3) 0.125(7) Uani 0.38(3) 1 d D U P D 1
H2A H 0.630(15) 0.703(8) 1.106(6) 0.125(11) Uani 0.62 1 d D U P D 2
H2B H 0.674(16) 0.879(14) 0.934(9) 0.125(11) Uani 0.38 1 d D U P D 1
H5B H 0.548(7) 0.829(6) 0.481(4) 0.046(3) Uani 0.5 1 d D . P 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
Mg1 O6 2.03(2) 3_756 ?
Mg1 O3 2.06(2) . ?
Mg1 O4 2.08(2) 4_566 ?
Mg1 O5 2.09(2) . ?
Mg1 O2 2.08(2) 3_646 ?
Mg1 O1 2.06(2) . ?
O6 Mg1 2.03(2) 3_746 ?
O6 C3 1.22(2) . ?
O3 C2 1.23(2) . ?
O4 Mg1 2.08(2) 4_466 ?
O4 C2 1.23(2) . ?
O5 C3 1.16(2) . ?
N1 N2A 1.34(2) . ?
N1 H1A 1.12(5) . ?
N1 H1C 1.17(3) . ?
N1 H1B 1.09(6) . ?
N1 N2B 1.38(3) . ?
C3 H6A 1.10(5) . ?
C3 H6B 1.10(5) . ?
C2 H5A 1.11(5) . ?
C2 H5B 1.11(5) . ?
O2 Mg1 2.08(2) 3_656 ?
O2 C1 1.24(2) . ?
C1 O1 1.21(3) . ?
C1 H4A 1.08(5) . ?
C1 H4B 1.08(5) . ?
N2A H3 1.12(6) . ?
N2A H2A 1.19(6) . ?
H3 N2B 1.101(15) . ?
N2B H3 1.101(15) . ?
N2B H2B 1.22(7) . ?

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
O6 Mg1 O3 174.7(11) 3_756 . ?
O6 Mg1 O4 92.3(10) 3_756 4_566 ?
O6 Mg1 O5 90.2(10) 3_756 . ?
O6 Mg1 O2 84.1(9) 3_756 3_646 ?
O6 Mg1 O1 94.8(10) 3_756 . ?
O3 Mg1 O4 89.8(10) . 4_566 ?
O3 Mg1 O5 84.8(9) . . ?
O3 Mg1 O2 94.1(10) . 3_646 ?
O3 Mg1 O1 90.3(11) . . ?
O4 Mg1 O5 91.4(10) 4_566 . ?
O4 Mg1 O2 175.5(11) 4_566 3_646 ?
O2 Mg1 O5 91.3(10) 3_646 . ?
O1 Mg1 O4 84.4(9) . 4_566 ?
O1 Mg1 O5 173.6(12) . . ?
O1 Mg1 O2 93.2(10) . 3_646 ?
C3 O6 Mg1 129.8(16) . 3_746 ?
C2 O3 Mg1 129.7(18) . . ?
C2 O4 Mg1 127.9(17) . 4_466 ?
C3 O5 Mg1 133.9(17) . . ?
H1A N1 N2A 129(4) . . ?
H1A N1 H1C 140(6) . . ?
H1A N1 N2B 97(4) . . ?
H1C N1 N2B 113(4) . . ?
H1B N1 N2A 118(5) . . ?
H1B N1 H1A 101(6) . . ?
H1B N1 H1C 103(6) . . ?
H1B N1 N2B 91(4) . . ?
O5 C3 O6 140(2) . . ?
H6A C3 O6 113(3) . . ?
H6A C3 O5 102(3) . . ?
H6B C3 O6 115(3) . . ?
H6B C3 O5 100(3) . . ?
O4 C2 O3 131(2) . . ?
H5A C2 O3 105(3) . . ?
H5A C2 O4 120(3) . . ?
H5B C2 O4 114(3) . . ?
C1 O2 Mg1 128.4(16) . 3_656 ?
O1 C1 O2 127(2) . . ?
H4A C1 O1 118(3) . . ?
H4B C1 O1 94(3) . . ?
C1 O1 Mg1 125.2(16) . . ?
H3 N2A N1 114(3) . . ?
H3 N2A H2A 124(7) . . ?
H2A N2A N1 104(4) . . ?
H3 N2B N1 112(3) . . ?
H3 N2B H2B 123(9) . . ?
H2B N2B N1 84(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O6 C3 O5 -178(2) 3_746 . . . ?
Mg1 O6 C3 H6A -28(4) 3_746 . . . ?
Mg1 O6 C3 H6B 34(5) 3_746 . . . ?
Mg1 O3 C2 O4 -176.7(18) . . . . ?
Mg1 O3 C2 H5A -22(4) . . . . ?
Mg1 O3 C2 H5B 34(4) . . . . ?
Mg1 O4 C2 O3 -174.3(19) 4_466 . . . ?
Mg1 O4 C2 H5A 34(5) 4_466 . . . ?
Mg1 O4 C2 H5B -26(4) 4_466 . . . ?
Mg1 O5 C3 O6 178(2) . . . . ?
Mg1 O5 C3 H6A 26(4) . . . . ?
Mg1 O5 C3 H6B -31(4) . . . . ?
Mg1 O2 C1 O1 -175.7(19) 3_656 . . . ?
Mg1 O2 C1 H4A 33(5) 3_656 . . . ?
Mg1 O2 C1 H4B -55(4) 3_656 . . . ?
N1 N2A H3 N2B 34(5) . . . . ?
O2 C1 O1 Mg1 -178.1(18) . . . . ?
N2A N1 N2B H3 31(6) . . . . ?
N2A N1 N2B H2B -92(8) . . . . ?
N2A H3 N2B N1 -33(5) . . . . ?
N2A H3 N2B H2B 65(9) . . . . ?
H1A N1 N2A H3 -97(7) . . . . ?
H1A N1 N2A H2A 125(9) . . . . ?
H1A N1 N2B H3 165(7) . . . . ?
H1A N1 N2B H2B 42(8) . . . . ?
H1C N1 N2A H3 129(7) . . . . ?
H1C N1 N2A H2A -9(9) . . . . ?
H1C N1 N2B H3 11(10) . . . . ?
H1C N1 N2B H2B -112(9) . . . . ?
H1B N1 N2A H3 37(7) . . . . ?
H1B N1 N2A H2A -101(8) . . . . ?
H1B N1 N2B H3 -94(7) . . . . ?
H1B N1 N2B H2B 143(8) . . . . ?
H4A C1 O1 Mg1 -28(5) . . . . ?
H4B C1 O1 Mg1 51(4) . . . . ?
N2B N1 N2A H3 -31(5) . . . . ?
N2B N1 N2A H2A -169(8) . . . . ?
H2A N2A H3 N2B 162(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xtal2_300k_wav
_database_code_depnum_ccdc_archive 'CCDC 2237785'
loop_
_audit_author_name
_audit_author_address
'Thomas Hitchings'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2023-06-07 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_xtal2_300k_wav      
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Quasi-Laue neutron diffraction with limited correction for absorption for large crystal.
;
_vrf_THETM01_xtal2_300k_wav      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Laue neutron diffraction source with wavelength range 0.85-1.7 angstrom. ;
;
_vrf_PLAT020_xtal2_300k_wav      
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.611 Report
RESPONSE: Quasi-Laue neutron diffraction with limited correction for absorption for large crystal.
;
_vrf_PLAT089_xtal2_300k_wav      
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       3.42 Note
RESPONSE: Atoms refined anisotropically, low data completeness and high dmin
;
_vrf_PLAT026_xtal2_300k_wav      
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        39% Check
RESPONSE: Laue neutron diffraction source with wavelength range 0.85-1.7 angstrom.
;
_vrf_PLAT084_xtal2_300k_wav      
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: increasing disorder, with increasing temperature as phase transition is approached.
;
_vrf_PLAT250_xtal2_300k_wav      
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.4 Note
RESPONSE: Rotation around single phi axis.
;
_vrf_PLAT911_xtal2_300k_wav      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.500        110 Report
RESPONSE: Rotation around single phi axis.
;
# Added during the CSD deposition process: Wednesday 07 June 2023 01:07 PM
# end Validation Reply Form

_audit_creation_date             2023-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        'Hydrazinium magnesium formate'
_chemical_formula_moiety         'C3 H3 Mg O6, H5 N2.001'
_chemical_formula_sum            'C3 H8 Mg N2 O6'
_chemical_formula_weight         192.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Mg Mg 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
N N 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O O 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.460
_cell_length_b                   7.880
_cell_length_c                   13.670
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     803.6
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4659
_cell_measurement_temperature    300
_cell_measurement_theta_max      29.996
_cell_measurement_theta_min      4.200
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             196
_exptl_crystal_preparation       
'crystalised from methanol,ferroelectric properties'
_exptl_crystal_recrystallization_method 'crystalised from methanol'
_exptl_crystal_size_max          1.4
_exptl_crystal_size_mid          1.1
_exptl_crystal_size_min          0.6
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.6109
_diffrn_reflns_av_unetI/netI     0.2955
_diffrn_reflns_Laue_measured_fraction_full 0.473
_diffrn_reflns_Laue_measured_fraction_max 0.787
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4659
_diffrn_reflns_point_group_measured_fraction_full 0.480
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         4.200
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.473
_diffrn_measured_fraction_theta_max 0.787
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_method       ?
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     1.000
_diffrn_source                   ?
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    0.490
_reflns_Friedel_fraction_max     0.872
_reflns_number_gt                272
_reflns_number_total             695
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         695
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.2730
_refine_ls_R_factor_gt           0.1389
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3161
_refine_ls_wR_factor_ref         0.3948
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 H1C-N1
 1.2 with sigma of 0.05
 N2B-H3
 1.2 with sigma of 0.05
 N2B-H2B
 1.2 with sigma of 0.05
 N1-H1C
 1.2 with sigma of 0.05
 N2A-H2A
 1.2 with sigma of 0.05
 H1A-N1
 1.2 with sigma of 0.025
 N2A-H3
 1.1 with sigma of 0.01
 N2B-N1
 1.4 with sigma of 0.02
 N2A-N1
 1.4 with sigma of 0.02
 H2A-N2A
 1.2 with sigma of 0.02
 H1B-N1
 1.2 with sigma of 0.02
 H4B-C1
 1.2 with sigma of 0.02
 C1-H4A
 1.2 with sigma of 0.02
 C2-H5A
 1.2 with sigma of 0.02
 H5B-C2
 1.2 with sigma of 0.02
 O4-H5B
 1.95 with sigma of 0.04
 C1-H4B \\sim C1-H4A
 with sigma of 0.01
 C3-H6A \\sim C3-H6B
 with sigma of 0.01
 C2-H5B \\sim C2-H5A
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(N2B) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(H1C) \\sim Ueq, Uanis(H1A)
\\sim Ueq, Uanis(H1B) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(H3) \\sim Ueq,
Uanis(H2B) \\sim Ueq, Uanis(H2A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(Mg1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) = Uanis(C3) = Uanis(O5) = Uanis(H6B) = Uanis(H6A)
Uanis(O1) = Uanis(C1) = Uanis(O2) = Uanis(H4A) = Uanis(H4B)
Uanis(O3) = Uanis(C2) = Uanis(O4) = Uanis(H5B) = Uanis(H5A)
Uanis(H1C) = Uanis(H1A) = Uanis(H1B)
Uanis(H2A) = Uanis(H3) = Uanis(H2B)
Uanis(N2A) = Uanis(N2B) = Uanis(N1)
3. Rigid body (RIGU) restrains
 H1B, H1A, H1C, N1, N2B, N2A, H3, H2A, H2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 1*[Sof(N2A)]+1*[Sof(N2B)]=1 with esd of 0.01
 Fixed Sof: H6A(0.5) H5A(0.5) H6B(0.5) H4A(0.5) H4B(0.5) H2B(0.42) H2A(0.58)
 H5B(0.5)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Mg1 Mg 0.748(3) 0.749(2) 0.6666(13) 0.013(5) Uani 1 1 d . U . . .
O6 O 1.097(3) 0.338(3) 0.719(2) 0.046(4) Uani 1 1 d . . . . .
O3 O 0.594(3) 0.637(3) 0.5566(18) 0.048(5) Uani 1 1 d . . . A 1
O4 O 0.404(3) 0.634(3) 0.4366(19) 0.048(5) Uani 1 1 d D . . . .
O5 O 0.904(3) 0.522(3) 0.658(2) 0.046(4) Uani 1 1 d . . . . .
N1 N 0.733(6) 0.666(4) 0.972(2) 0.170(12) Uani 1 1 d D U . . .
C3 C 1.004(3) 0.465(3) 0.721(2) 0.046(4) Uani 1 1 d D . . . .
C2 C 0.502(3) 0.690(3) 0.4969(15) 0.048(5) Uani 1 1 d D . . . .
O2 O 0.412(3) 1.148(4) 0.719(2) 0.049(5) Uani 1 1 d . . . B 1
C1 C 0.496(3) 1.022(3) 0.722(2) 0.049(5) Uani 1 1 d D . . . .
O1 O 0.596(3) 0.963(3) 0.6585(19) 0.049(5) Uani 1 1 d . . . . .
H6A H 0.954(11) 0.505(10) 0.796(5) 0.046(4) Uani 0.5 1 d D . P C 1
N2B N 0.753(13) 0.754(9) 1.059(4) 0.170(12) Uani 0.43(6) 1 d D U P D 2
H1C H 0.764(15) 0.768(8) 0.916(5) 0.167(14) Uani 1 1 d D U . E 2
H1A H 0.658(14) 0.587(9) 1.031(5) 0.167(14) Uani 1 1 d D U . F 1
H5A H 0.458(10) 0.829(6) 0.525(6) 0.048(5) Uani 0.5 1 d D . P A 1
H1B H 0.879(8) 0.612(10) 0.958(7) 0.167(14) Uani 1 1 d D U . G 1
H3 H 0.837(12) 0.871(8) 1.058(4) 0.168(14) Uani 1 1 d D U . . .
H6B H 1.059(11) 0.579(9) 0.763(6) 0.046(4) Uani 0.5 1 d D . P C 2
H4A H 0.395(8) 0.916(8) 0.752(6) 0.049(5) Uani 0.5 1 d D . P B 2
H4B H 0.559(9) 0.978(10) 0.799(4) 0.049(5) Uani 0.5 1 d D . P B 3
N2A N 0.773(10) 0.835(5) 0.988(4) 0.170(12) Uani 0.57(6) 1 d D U P D 1
H2B H 0.63(3) 0.70(3) 1.097(14) 0.168(14) Uani 0.42 1 d D U P D 2
H2A H 0.68(2) 0.920(16) 0.937(8) 0.168(14) Uani 0.58 1 d D U P D 1
H5B H 0.639(6) 0.732(10) 0.457(4) 0.048(5) Uani 0.5 1 d D . P 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
Mg1 O6 2.07(3) 3_756 ?
Mg1 O3 2.09(3) . ?
Mg1 O4 2.05(3) 4_566 ?
Mg1 O5 2.14(3) . ?
Mg1 O2 2.12(3) 3_646 ?
Mg1 O1 2.03(3) . ?
O6 Mg1 2.07(3) 3_746 ?
O6 C3 1.21(3) . ?
O3 C2 1.14(3) . ?
O4 Mg1 2.05(3) 4_466 ?
O4 C2 1.18(3) . ?
O5 C3 1.23(3) . ?
N1 N2B 1.38(3) . ?
N1 H1C 1.14(5) . ?
N1 H1A 1.17(4) . ?
N1 H1B 1.18(3) . ?
N1 N2A 1.38(3) . ?
C3 H6A 1.14(7) . ?
C3 H6B 1.14(7) . ?
C2 H5A 1.20(2) . ?
C2 H5B 1.21(2) . ?
O2 Mg1 2.12(3) 3_656 ?
O2 C1 1.18(3) . ?
C1 O1 1.23(3) . ?
C1 H4A 1.20(2) . ?
C1 H4B 1.20(2) . ?
N2B H3 1.11(7) . ?
N2B H2B 1.16(8) . ?
H3 N2A 1.103(15) . ?
N2A H3 1.103(15) . ?
N2A H2A 1.20(3) . ?

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
O6 Mg1 O3 174.8(14) 3_756 . ?
O6 Mg1 O5 91.1(13) 3_756 . ?
O6 Mg1 O2 83.6(12) 3_756 3_646 ?
O3 Mg1 O5 84.7(12) . . ?
O3 Mg1 O2 93.6(13) . 3_646 ?
O4 Mg1 O6 92.7(14) 4_566 3_756 ?
O4 Mg1 O3 90.3(13) 4_566 . ?
O4 Mg1 O5 91.5(13) 4_566 . ?
O4 Mg1 O2 175.0(14) 4_566 3_646 ?
O2 Mg1 O5 92.0(13) 3_646 . ?
O1 Mg1 O6 94.1(13) . 3_756 ?
O1 Mg1 O3 90.3(13) . . ?
O1 Mg1 O4 84.7(12) . 4_566 ?
O1 Mg1 O5 173.7(15) . . ?
O1 Mg1 O2 92.2(14) . 3_646 ?
C3 O6 Mg1 126(2) . 3_746 ?
C2 O3 Mg1 134(2) . . ?
C2 O4 Mg1 132(2) . 4_466 ?
C3 O5 Mg1 127(2) . . ?
H1C N1 N2B 102(5) . . ?
H1A N1 H1B 112(7) . . ?
H1A N1 N2A 120(4) . . ?
H1B N1 N2A 100(5) . . ?
O6 C3 O5 130(3) . . ?
H6A C3 O6 115(4) . . ?
H6A C3 O5 109(4) . . ?
H6B C3 O6 117(4) . . ?
H6B C3 O5 106(4) . . ?
O3 C2 O4 137(3) . . ?
O3 C2 H5A 105(4) . . ?
O4 C2 H5A 113(4) . . ?
O4 C2 H5B 108(3) . . ?
C1 O2 Mg1 126(2) . 3_656 ?
O2 C1 O1 128(3) . . ?
H4A C1 O1 111(4) . . ?
H4B C1 O1 106(4) . . ?
C1 O1 Mg1 127(2) . . ?
H3 N2B N1 118(5) . . ?
H3 N2B H2B 141(9) . . ?
H2B N2B N1 96(9) . . ?
H3 N2A N1 119(5) . . ?
H3 N2A H2A 128(8) . . ?
H2A N2A N1 109(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O6 C3 O5 -177(2) 3_746 . . . ?
Mg1 O6 C3 H6A -27(5) 3_746 . . . ?
Mg1 O6 C3 H6B 37(6) 3_746 . . . ?
Mg1 O3 C2 O4 -175(3) . . . . ?
Mg1 O3 C2 H5A -22(5) . . . . ?
Mg1 O3 C2 H5B 74(5) . . . . ?
Mg1 O4 C2 O3 -180(3) 4_466 . . . ?
Mg1 O4 C2 H5A 29(5) 4_466 . . . ?
Mg1 O4 C2 H5B -77(5) 4_466 . . . ?
Mg1 O5 C3 O6 -179(2) . . . . ?
Mg1 O5 C3 H6A 29(5) . . . . ?
Mg1 O5 C3 H6B -31(6) . . . . ?
Mg1 O2 C1 O1 -177(3) 3_656 . . . ?
Mg1 O2 C1 H4A 50(6) 3_656 . . . ?
Mg1 O2 C1 H4B -32(5) 3_656 . . . ?
N1 N2B H3 N2A 27(7) . . . . ?
O2 C1 O1 Mg1 177(2) . . . . ?
N2B N1 N2A H3 25(7) . . . . ?
N2B N1 N2A H2A -133(12) . . . . ?
N2B H3 N2A N1 -27(7) . . . . ?
N2B H3 N2A H2A 126(15) . . . . ?
H1C N1 N2B H3 -23(13) . . . . ?
H1C N1 N2B H2B 138(14) . . . . ?
H1C N1 N2A H3 -152(13) . . . . ?
H1C N1 N2A H2A 50(11) . . . . ?
H1A N1 N2B H3 177(11) . . . . ?
H1A N1 N2B H2B -22(14) . . . . ?
H1A N1 N2A H3 49(14) . . . . ?
H1A N1 N2A H2A -109(11) . . . . ?
H1B N1 N2B H3 68(11) . . . . ?
H1B N1 N2B H2B -131(14) . . . . ?
H1B N1 N2A H3 -74(10) . . . . ?
H1B N1 N2A H2A 129(10) . . . . ?
H4A C1 O1 Mg1 -51(5) . . . . ?
H4B C1 O1 Mg1 29(5) . . . . ?
N2A N1 N2B H3 -25(7) . . . . ?
N2A N1 N2B H2B 136(14) . . . . ?
H2B N2B H3 N2A -122(22) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xtal2_350k_wav_dis
_database_code_depnum_ccdc_archive 'CCDC 2237787'
loop_
_audit_author_name
_audit_author_address
'Thomas Hitchings'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2023-01-24 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_xtal2_350k_wav_dis  
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Quasi-Laue neutron diffraction with limited correction for absorption for large crystal.
;
_vrf_PLAT089_xtal2_350k_wav_dis  
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       2.71 Note
RESPONSE: Atoms refined anisotropically, low data completeness and high dmin.
;
_vrf_PLAT112_xtal2_350k_wav_dis  
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         2        100 %Fit
RESPONSE: Structure unsolvable in suggested spacegroup.
;
_vrf_PLAT112_xtal2_350k_wav_dis_2 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         2        100 %Fit
RESPONSE: Structure unsolvable in suggested spacegroup.
;
_vrf_PLAT112_xtal2_350k_wav_dis_3 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         2        100 %Fit
RESPONSE: Structure unsolvable in suggested spacegroup.
;
_vrf_PLAT112_xtal2_350k_wav_dis_4 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         2        100 %Fit
RESPONSE: Structure unsolvable in suggested spacegroup.
;
_vrf_PLAT112_xtal2_350k_wav_dis_5 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         2        100 %Fit
RESPONSE: Structure unsolvable in suggested spacegroup.
;
_vrf_PLAT112_xtal2_350k_wav_dis_6 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         2        100 %Fit
RESPONSE: Structure unsolvable in suggested spacegroup.
;
_vrf_PLAT113_xtal2_350k_wav_dis  
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      P6322 Check
RESPONSE: Structure unsolvable in suggested spacegroup.
;
_vrf_PLAT215_xtal2_350k_wav_dis  
;
PROBLEM: Disordered H7B       has ADP max/min Ratio .....        4.4 Note
RESPONSE: Disorder present.
;
_vrf_PLAT430_xtal2_350k_wav_dis  
;
PROBLEM: Short Inter D...A Contact  O2       ..N3       .       2.87 Ang.
RESPONSE: Strong hydrogen bonding between guest and framework.
;
_vrf_PLAT911_xtal2_350k_wav_dis  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.588         49 Report
RESPONSE: Rotation around a single phi axis.
;
# Added during the CSD deposition process: Tuesday 24 January 2023 01:19 PM
# end Validation Reply Form

_audit_creation_date             2023-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        'Hdrazinium magnesium formate'
_chemical_formula_moiety         'C3 H3 Mg1 O6, H5.001 N0.681, 0.44(N3)'
_chemical_formula_sum            'C3 H8 Mg N2 O6'
_chemical_formula_weight         192.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Mg Mg 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
N N 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O O 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'

_cell_length_a                   7.870
_cell_length_b                   7.870
_cell_length_c                   7.560
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     405.5
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4556
_cell_measurement_temperature    349.999
_cell_measurement_theta_max      36.018
_cell_measurement_theta_min      4.207
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             98
_exptl_crystal_preparation       'Crystalised from methanol'
_exptl_crystal_recrystallization_method 'Crystalised from methanol'
_exptl_crystal_size_max          1.4
_exptl_crystal_size_mid          1.1
_exptl_crystal_size_min          0.6
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3380
_diffrn_reflns_av_unetI/netI     0.1344
_diffrn_reflns_Laue_measured_fraction_full 0.760
_diffrn_reflns_Laue_measured_fraction_max 0.806
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4556
_diffrn_reflns_point_group_measured_fraction_full 0.771
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         36.018
_diffrn_reflns_theta_min         4.207
_diffrn_ambient_temperature      349.999
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.760
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_method       ?
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.000
_diffrn_source                   ?
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.784
_reflns_Friedel_fraction_max     0.840
_reflns_number_gt                288
_reflns_number_total             381
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         381
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+2.4065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1373
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 H11-N4
 1.2 with sigma of 0.1
 N5-H13
 1.2 with sigma of 0.05
 N5-N4
 1.4 with sigma of 0.02
 H11-N5
 2.2 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(H13) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1) = Uanis(C1) = Uanis(O2)
3. Rigid body (RIGU) restrains
 N4, N5, H12, H11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H7A, C1, H7B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 2*[Sof(N5)+Sof(N4)]+3*[Sof(N3)]=2 with esd of 0.01
 3*[Sof(H11)]+1*[Sof(H13)]+3*[Sof(H12)]=5 with esd of 0.01
 Sof(N5)=Sof(N4)=0.33333*FVAR(5)
 Fixed Sof: H7A(0.5) H7B(0.5)
 Fixed X: N3(-0.05766)
 Fixed Y: N3(0.88891)
 Fixed Z: N3(0.348351)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Mg1 Mg 0.3333 0.6667 0.361(5) 0.020(3) Uani 1 3 d S T P . .
O2 O -0.1214(11) 0.3206(11) 0.704(5) 0.0420(14) Uani 1 1 d . . . . .
O1 O 0.1201(12) 0.4419(12) 0.509(5) 0.0420(14) Uani 1 1 d . . . . .
C1 C -0.0002(11) 0.4493(14) 0.605(5) 0.0420(14) Uani 1 1 d . U . . .
H7A H -0.044(9) 0.549(9) 0.539(13) 0.10(2) Uani 0.5 1 d . U P A 1
N5 N 0.0000 1.0000 0.255(7) 0.100(17) Uani 0.34(6) 3 d DS TU P B 1
N4 N 0.0000 1.0000 0.439(7) 0.087(16) Uani 0.34(6) 3 d DS TU P B 1
H7B H 0.027(7) 0.596(5) 0.634(8) 0.075(15) Uani 0.5 1 d . U P A 2
H12 H 0.035(15) 0.882(12) 0.250(9) 0.20(4) Uani 0.65(10) 1 d . U P B 1
H13 H 0.0000 1.0000 0.098(12) 0.12(11) Uani 0.31(16) 3 d DS TU P B 1
H11 H -0.160(9) 0.808(7) 0.409(7) 0.18(3) Uani 0.91(10) 1 d D U P B 1
N3 N -0.0577 0.8889 0.3484 0.102(13) Uani 0.44(4) 1 d . . P C 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
Mg1 O2 2.091(11) 4_564 ?
Mg1 O2 2.091(11) 6_554 ?
Mg1 O2 2.091(11) 2_664 ?
Mg1 O1 2.054(11) 5_565 ?
Mg1 O1 2.054(11) 3_665 ?
Mg1 O1 2.054(11) . ?
O2 Mg1 2.091(11) 2 ?
O2 C1 1.237(12) . ?
O1 C1 1.218(12) . ?
C1 H7A 1.12(5) . ?
C1 H7B 1.09(4) . ?
N5 N4 1.39(3) . ?
N5 H12 1.09(6) 3_675 ?
N5 H12 1.09(6) . ?
N5 H12 1.09(6) 5_465 ?
N5 H13 1.19(8) . ?
N4 H13 1.20(9) 2_665 ?
N4 H11 1.42(4) 3_675 ?
N4 H11 1.42(4) 5_465 ?
N4 H11 1.42(4) . ?
N3 N3 1.3117 3_675 ?
N3 N3 1.3117 5_465 ?

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
O2 Mg1 O2 90.9(6) 2_664 6_554 ?
O2 Mg1 O2 90.9(6) 4_564 6_554 ?
O2 Mg1 O2 90.9(6) 4_564 2_664 ?
O1 Mg1 O2 91.2(3) 3_665 6_554 ?
O1 Mg1 O2 175.1(4) 5_565 6_554 ?
O1 Mg1 O2 175.1(4) 3_665 4_564 ?
O1 Mg1 O2 91.2(3) 5_565 2_664 ?
O1 Mg1 O2 175.1(4) . 2_664 ?
O1 Mg1 O2 84.7(3) . 6_554 ?
O1 Mg1 O2 84.7(3) 3_665 2_664 ?
O1 Mg1 O2 84.7(3) 5_565 4_564 ?
O1 Mg1 O2 91.2(3) . 4_564 ?
O1 Mg1 O1 93.4(6) . 3_665 ?
O1 Mg1 O1 93.4(6) 5_565 3_665 ?
O1 Mg1 O1 93.4(6) 5_565 . ?
C1 O2 Mg1 127.7(7) . 2 ?
C1 O1 Mg1 127.1(7) . . ?
O1 C1 O2 128.5(10) . . ?
H7A C1 O2 118(4) . . ?
H7A C1 O1 106(5) . . ?
H7B C1 O2 114(2) . . ?
H7B C1 O1 115.2(19) . . ?
H12 N5 N4 92(4) 5_465 . ?
H12 N5 N4 92(4) 3_675 . ?
H12 N5 N4 92(4) . . ?
H12 N5 H12 119.8(5) 3_675 5_465 ?
H12 N5 H12 119.8(5) 5_465 . ?
H12 N5 H12 119.8(5) 3_675 . ?
H12 N5 H13 88(4) 3_675 . ?
H12 N5 H13 88(3) 5_465 . ?
H12 N5 H13 88(4) . . ?
H13 N5 N4 180.00(4) . . ?
N5 N4 H11 81(2) . 3_675 ?
N5 N4 H11 81(2) . 5_465 ?
N5 N4 H11 81(2) . . ?
H13 N4 N5 180.00(6) 2_665 . ?
H13 N4 H11 99(2) 2_665 . ?
H13 N4 H11 99(2) 2_665 5_465 ?
H13 N4 H11 99(2) 2_665 3_675 ?
H11 N4 H11 117.6(13) 3_675 5_465 ?
H11 N4 H11 117.6(13) 5_465 . ?
H11 N4 H11 117.6(13) 3_675 . ?
N3 N3 N3 60.0 3_675 5_465 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O2 C1 O1 -177.6(9) 2 . . . ?
Mg1 O2 C1 H7A -32(6) 2 . . . ?
Mg1 O2 C1 H7B 20(4) 2 . . . ?
Mg1 O1 C1 O2 -174.7(10) . . . . ?
Mg1 O1 C1 H7A 37(4) . . . . ?
Mg1 O1 C1 H7B -12(4) . . . . ?
H12 N5 N4 H11 -64(6) 3_675 . . 3_675 ?
H12 N5 N4 H11 -64(6) . . . . ?
H12 N5 N4 H11 176(6) 5_465 . . 3_675 ?
H12 N5 N4 H11 56(6) . . . 3_675 ?
H12 N5 N4 H11 56(6) 3_675 . . 5_465 ?
H12 N5 N4 H11 176(6) 3_675 . . . ?
H12 N5 N4 H11 -64(6) 5_465 . . 5_465 ?
H12 N5 N4 H11 56(6) 5_465 . . . ?
H12 N5 N4 H11 176(6) . . . 5_465 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xtal2_400k_wav_ndis
_database_code_depnum_ccdc_archive 'CCDC 2237788'
loop_
_audit_author_name
_audit_author_address
'Thomas Hitchings'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_xtal2_400k_wav_ndis 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Quasi-Laue neutron diffraction with limited correction for absorption for large crystal.
;
_vrf_PLAT020_xtal2_400k_wav_ndis 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.335 Report
RESPONSE: Quasi-Laue neutron diffraction with limited correction for absorption for large crystal.
;
_vrf_PLAT075_xtal2_400k_wav_ndis 
;
PROBLEM: Occupancy      1.050 Greater Than 1.0 for ......          H12
RESPONSE: Refined value to within error of 1.0
;
_vrf_PLAT089_xtal2_400k_wav_ndis 
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       2.85 Note
RESPONSE: Atoms refined anisotropically, low data completeness and high dmin
;
_vrf_PLAT112_xtal2_400k_wav_ndis 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         2        100 %Fit
RESPONSE: Structure unsolvable in suggested spacegroup.
;
_vrf_PLAT113_xtal2_400k_wav_ndis 
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      P6322 Check
RESPONSE: Structure unsolvable in suggested spacegroup.
;
_vrf_PLAT430_xtal2_400k_wav_ndis 
;
PROBLEM: Short Inter D...A Contact  O2       ..N3       .       2.85 Ang.
RESPONSE: Strong hydrogen bonding between guest and framework.
;
_vrf_PLAT911_xtal2_400k_wav_ndis 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.588         49 Report
RESPONSE: rotation around a single phi axis.
;
# Added during the CSD deposition process: Wednesday 22 March 2023 12:04 PM
# end Validation Reply Form

_audit_creation_date             2023-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        (NH2NH3)Mg(HCO2)
_chemical_formula_moiety         'C3 H3 Mg O6, H5 N0.68, 0.441(N3)'
_chemical_formula_sum            'C3 H8 Mg N2.01 O6'
_chemical_formula_weight         192.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Mg Mg 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
N N 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O O 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'

_cell_length_a                   7.870
_cell_length_b                   7.870
_cell_length_c                   7.560
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     405.5
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4285
_cell_measurement_temperature    400.001
_cell_measurement_theta_max      36.039
_cell_measurement_theta_min      4.207
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             98
_exptl_crystal_preparation       'slow diffusion'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          1.4
_exptl_crystal_size_mid          1.1
_exptl_crystal_size_min          0.6
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3349
_diffrn_reflns_av_unetI/netI     0.1384
_diffrn_reflns_Laue_measured_fraction_full 0.768
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4285
_diffrn_reflns_point_group_measured_fraction_full 0.777
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         36.039
_diffrn_reflns_theta_min         4.207
_diffrn_ambient_temperature      400.001
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.768
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_method       ?
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     1.000
_diffrn_source                   Reactor
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.789
_reflns_Friedel_fraction_max     0.836
_reflns_number_gt                285
_reflns_number_total             384
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         384
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0760
_refine_ls_restrained_S_all      1.274
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0979P)²+1.1280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1861
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 H13-N5
 1.2 with sigma of 0.05
 N3-N3_$1
 1.4 with sigma of 0.02
 N4-N5
 1.4 with sigma of 0.02
 N4-H11
 1.2 with sigma of 0.05
 C1-H7A
 1.2 with sigma of 0.05
 H7B-C1
 1.2 with sigma of 0.05
 N5-H12
 1.2 with sigma of 0.02
 N4-H12
 2.1 with sigma of 0.05
 N5-H11
 2.1 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.03
Uanis(H13) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(H11) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(H12) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1) = Uanis(C1) = Uanis(O2)
Uanis(H7A) = Uanis(H7B)
3. Rigid body (RIGU) restrains
 N5, H12, N4, H12, H12, H11, H11, H11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H7B, C1, H7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 2*[Sof(N5)+Sof(N4)]+3*[Sof(N3)]=2 with esd of 0.01
 3*[Sof(H11)]+1*[Sof(H13)]+3*[Sof(H12)]=5 with esd of 0.01
 Sof(N5)=Sof(N4)=0.33333*FVAR(5)
 Fixed Sof: H7A(0.5) H7B(0.5)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Mg1 Mg 0.3333 0.6667 0.348(2) 0.024(3) Uani 1 3 d S T P . .
O2 O -0.1200(14) 0.3232(13) 0.7001(14) 0.0440(17) Uani 1 1 d . . . . .
O1 O 0.1215(13) 0.4416(12) 0.5048(13) 0.0440(17) Uani 1 1 d . . . . .
C1 C 0.0004(13) 0.4498(16) 0.6016(19) 0.0440(17) Uani 1 1 d D U . . .
H7A H -0.030(7) 0.569(6) 0.572(7) 0.065(7) Uani 0.5 1 d D U P A 1
N5 N 0.0000 1.0000 0.262(5) 0.092(18) Uani 0.34(6) 3 d DS TU P B 1
N4 N 0.0000 1.0000 0.445(5) 0.098(19) Uani 0.34(6) 3 d DS TU P B 1
H7B H 0.045(7) 0.603(6) 0.655(7) 0.065(7) Uani 0.5 1 d D U P A 2
H12 H -0.041(14) 0.829(6) 0.303(6) 0.20(4) Uani 1.05(9) 1 d D U P B 1
H13 H 0.0000 1.0000 0.103(12) 0.13(8) Uani 0.35(17) 3 d DS TU P B 1
H11 H -0.170(12) 0.86(2) 0.481(9) 0.23(7) Uani 0.50(10) 1 d D U P B 1
N3 N -0.056(3) 0.886(3) 0.344(5) 0.097(11) Uani 0.44(4) 1 d D U P C 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
Mg1 O2 2.051(12) 4_564 ?
Mg1 O2 2.051(12) 2_664 ?
Mg1 O2 2.051(12) 6_554 ?
Mg1 O1 2.091(13) 5_565 ?
Mg1 O1 2.091(13) 3_665 ?
Mg1 O1 2.091(13) . ?
O2 Mg1 2.051(12) 2 ?
O2 C1 1.225(14) . ?
O1 C1 1.228(14) . ?
C1 H7A 1.10(4) . ?
C1 H7B 1.15(4) . ?
N5 N4 1.38(3) . ?
N5 H12 1.26(3) 3_675 ?
N5 H12 1.26(3) 5_465 ?
N5 H12 1.26(3) . ?
N5 H13 1.20(8) . ?
N4 H13 1.20(9) 2_665 ?
N4 H11 1.26(6) . ?
N4 H11 1.26(5) 5_465 ?
N4 H11 1.26(6) 3_675 ?
N3 N3 1.35(3) 3_675 ?
N3 N3 1.35(3) 5_465 ?

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
O2 Mg1 O2 93.2(7) 4_564 2_664 ?
O2 Mg1 O2 93.2(7) 4_564 6_554 ?
O2 Mg1 O2 93.2(7) 2_664 6_554 ?
O2 Mg1 O1 175.3(5) 2_664 . ?
O2 Mg1 O1 84.8(3) 2_664 3_665 ?
O2 Mg1 O1 84.8(3) 6_554 . ?
O2 Mg1 O1 84.8(3) 4_564 5_565 ?
O2 Mg1 O1 91.2(4) 4_564 . ?
O2 Mg1 O1 175.3(5) 6_554 5_565 ?
O2 Mg1 O1 175.3(5) 4_564 3_665 ?
O2 Mg1 O1 91.2(4) 6_554 3_665 ?
O2 Mg1 O1 91.2(4) 2_664 5_565 ?
O1 Mg1 O1 91.0(7) 5_565 3_665 ?
O1 Mg1 O1 91.0(7) 5_565 . ?
O1 Mg1 O1 91.0(7) . 3_665 ?
C1 O2 Mg1 127.9(8) . 2 ?
C1 O1 Mg1 127.2(8) . . ?
O2 C1 O1 128.6(12) . . ?
H7A C1 O2 114(3) . . ?
H7A C1 O1 115(3) . . ?
H7B C1 O2 110(3) . . ?
H7B C1 O1 115(3) . . ?
H12 N5 N4 76(3) 5_465 . ?
H12 N5 N4 76(3) . . ?
H12 N5 N4 76(3) 3_675 . ?
H12 N5 H12 114(2) . 5_465 ?
H12 N5 H12 114(2) . 3_675 ?
H12 N5 H12 114(2) 3_675 5_465 ?
H13 N5 N4 180.00(3) . . ?
H13 N5 H12 104(3) . 3_675 ?
H13 N5 H12 104(3) . . ?
H13 N5 H12 104(3) . 5_465 ?
H13 N4 N5 180.00(5) 2_665 . ?
H13 N4 H11 77(3) 2_665 . ?
H13 N4 H11 77(3) 2_665 3_675 ?
H13 N4 H11 77(3) 2_665 5_465 ?
H11 N4 N5 103(3) 5_465 . ?
H11 N4 N5 103(3) 3_675 . ?
H11 N4 N5 103(3) . . ?
H11 N4 H11 115(2) . 5_465 ?
H11 N4 H11 115(2) 5_465 3_675 ?
H11 N4 H11 115(2) . 3_675 ?
N3 N3 N3 59.999(5) 3_675 5_465 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O2 C1 O1 -175.4(11) 2 . . . ?
Mg1 O2 C1 H7A -12(4) 2 . . . ?
Mg1 O2 C1 H7B 33(3) 2 . . . ?
Mg1 O1 C1 O2 -176.8(12) . . . . ?
Mg1 O1 C1 H7A 20(4) . . . . ?
Mg1 O1 C1 H7B -27(4) . . . . ?
H12 N5 N4 H11 -58(10) 3_675 . . 3_675 ?
H12 N5 N4 H11 62(10) 3_675 . . 5_465 ?
H12 N5 N4 H11 -58(10) 5_465 . . 5_465 ?
H12 N5 N4 H11 -178(10) 5_465 . . 3_675 ?
H12 N5 N4 H11 -178(10) 3_675 . . . ?
H12 N5 N4 H11 62(10) 5_465 . . . ?
H12 N5 N4 H11 -58(10) . . . . ?
H12 N5 N4 H11 62(10) . . . 3_675 ?
H12 N5 N4 H11 -178(10) . . . 5_465 ?

_olex2_submission_special_instructions 'No special instructions were received'
