# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_0511_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2375899'
loop_
_audit_author_name
_audit_author_address
'Meihong Duan'
;China West Normal University
China
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2024-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl2 H2 O8 P2 Zn2, C2 H10 N2'
_chemical_formula_sum            'C2 H12 Cl2 N2 O8 P2 Zn2'
_chemical_formula_weight         455.72
_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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.1799(3)
_cell_length_b                   7.7188(5)
_cell_length_c                   8.4963(5)
_cell_angle_alpha                87.400(3)
_cell_angle_beta                 75.001(2)
_cell_angle_gamma                72.610(2)
_cell_volume                     312.94(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4863
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      38.08
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.546
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0867 before and 0.0624 after correction. The Ratio of minimum to maximum transmission is 0.8190. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             226
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8431
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         2.767
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1650
_reflns_number_total             1911
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.113
_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)+(0.0261P)²+0.0871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E)
2.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Zn1 Zn 0.34846(6) 0.30337(4) 0.37215(4) 0.01490(9) Uani 1 1 d . . . . .
Cl1 Cl 0.59975(14) 0.16552(9) 0.12962(8) 0.02257(15) Uani 1 1 d . . . . .
P1 P 0.21476(13) 0.73466(8) 0.41780(8) 0.01273(13) Uani 1 1 d . . . . .
O3 O 0.2296(4) 0.5614(2) 0.3349(2) 0.0216(4) Uani 1 1 d . . . . .
O4 O 0.4943(4) 0.7383(3) 0.4411(2) 0.0217(4) Uani 1 1 d . . . . .
O1 O 0.1347(4) 0.8826(2) 0.2902(2) 0.0220(4) Uani 1 1 d . . . . .
H1 H 0.096093 0.984162 0.331440 0.033 Uiso 1 1 calc GR . . . .
O2 O -0.0127(4) 0.7801(2) 0.5781(2) 0.0180(4) Uani 1 1 d . . . . .
N1 N 0.8337(5) 0.7281(3) 0.1102(3) 0.0233(5) Uani 1 1 d . . . . .
H1A H 0.753243 0.793409 0.037273 0.028 Uiso 1 1 calc GR . . . .
H1B H 0.995811 0.749016 0.104066 0.028 Uiso 1 1 calc GR . . . .
H1C H 0.721421 0.759237 0.209841 0.028 Uiso 1 1 calc GR . . . .
C1 C 0.8843(6) 0.5326(4) 0.0763(3) 0.0219(6) Uani 1 1 d . . . . .
H1D H 0.714215 0.513212 0.063491 0.026 Uiso 1 1 calc R . . . .
H1E H 0.934792 0.463273 0.167615 0.026 Uiso 1 1 calc R . . . .


_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 Cl1 2.2484(7) . ?
Zn1 O3 1.9382(18) . ?
Zn1 O4 1.9370(19) 2_666 ?
Zn1 O2 1.9705(17) 2_566 ?
P1 O3 1.5123(19) . ?
P1 O4 1.5196(19) . ?
P1 O1 1.5774(19) . ?
P1 O2 1.5270(18) . ?
N1 C1 1.480(3) . ?
C1 C1 1.505(5) 2_765 ?

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 Zn1 Cl1 106.62(6) . . ?
O3 Zn1 O2 107.37(8) . 2_566 ?
O4 Zn1 Cl1 120.32(6) 2_666 . ?
O4 Zn1 O3 109.81(8) 2_666 . ?
O4 Zn1 O2 108.42(8) 2_666 2_566 ?
O2 Zn1 Cl1 103.54(5) 2_566 . ?
O3 P1 O4 113.50(11) . . ?
O3 P1 O1 102.59(11) . . ?
O3 P1 O2 112.72(11) . . ?
O4 P1 O1 107.24(11) . . ?
O4 P1 O2 110.97(11) . . ?
O2 P1 O1 109.28(11) . . ?
P1 O3 Zn1 136.73(13) . . ?
P1 O4 Zn1 132.46(11) . 2_666 ?
P1 O2 Zn1 123.68(11) . 2_566 ?
N1 C1 C1 110.7(3) . 2_765 ?


_olex2_submission_special_instructions 'No special instructions were received'
