# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1866268'
loop_
_audit_author_name
_audit_author_address
Zn-MOF
;Tianjin
China
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_audit_creation_date             2018-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H14 N2 O6 P2 Zn, H2 O'
_chemical_formula_sum            'C6 H16 N2 O7 P2 Zn'
_chemical_formula_weight         355.52
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     7016
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   8.3178(2)
_cell_length_b                   8.9144(2)
_cell_length_c                   8.9870(3)
_cell_angle_alpha                64.183(3)
_cell_angle_beta                 86.148(2)
_cell_angle_gamma                78.931(2)
_cell_volume                     588.60(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3818
_cell_measurement_temperature    299.6(3)
_cell_measurement_theta_max      74.6420
_cell_measurement_theta_min      5.4360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5341
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.895
_diffrn_reflns_theta_min         5.420
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.6(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  88.00   0.50    0.57    --    0.00  57.00 120.00  198
  2  ω    -22.00  41.00   0.50    0.57    --    0.00  57.00   0.00  126
  3  ω    -23.00  29.00   0.50    0.57    --    0.00 -38.00 120.00  104
  4  ω    -89.00 -60.00   0.50    0.57    --    0.00 -38.00 120.00   58
  5  ω     79.00 106.00   0.50    2.29    --   97.10 -82.00   0.00   54
  6  ω     12.00 117.00   0.50    2.29    --   97.10 -61.00 -90.00  210
  7  ω      9.00 133.00   0.50    2.29    --   97.10 -82.00 -90.00  248
  8  ω     65.00 131.00   0.50    2.29    --   97.10 -30.00 -30.00  132
  9  ω     97.00 128.00   0.50    2.29    --   97.10 -30.00  90.00   62
 10  ω      9.00  46.00   0.50    2.29    --   97.10 -30.00 -30.00   74
 11  ω     78.00 127.00   0.50    2.29    --   97.10 -82.00 120.00   98
 12  ω     10.00  93.00   0.50    2.29    --   97.10 -30.00  90.00  166
 13  ω    149.00 186.00   0.50    2.29    --   97.10   0.00 -60.00   74
 14  ω      9.00  93.00   0.50    2.29    --   97.10 -61.00  60.00  168
 15  ω     81.00 106.00   0.50    2.29    --   97.10 -82.00-180.00   50
 16  ω    126.00 167.00   0.50    2.29    --   97.10  61.00 -60.00   82
 17  ω      9.00  47.00   0.50    2.29    --   97.10 -82.00  60.00   76
 18  ω     63.00 122.00   0.50    2.29    --   97.10 -82.00  60.00  118
 19  ω     11.00 141.00   0.50    2.29    --   97.10   0.00 -60.00  260
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0408250000
_diffrn_orient_matrix_UB_12      0.1743350000
_diffrn_orient_matrix_UB_13      -0.1179072000
_diffrn_orient_matrix_UB_21      0.1435195000
_diffrn_orient_matrix_UB_22      -0.0871148000
_diffrn_orient_matrix_UB_23      -0.0687863000
_diffrn_orient_matrix_UB_31      -0.1156031000
_diffrn_orient_matrix_UB_32      0.0111639000
_diffrn_orient_matrix_UB_33      -0.1328199000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2146
_reflns_number_total             2303
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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         0.485
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.104
_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)+(0.0419P)²+0.5264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0853
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O7(H7A,H7B)
2.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B), C2(H2A,H2B), C6(H6A,H6B), C3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_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 0.25717(4) 0.57080(4) 0.42698(4) 0.02188(12) Uani 1 1 d . . . . .
P1 P 0.55524(7) 0.46942(8) 0.25066(7) 0.01986(15) Uani 1 1 d . . . . .
P2 P 0.07832(7) 0.24612(8) 0.54218(7) 0.02068(16) Uani 1 1 d . . . . .
O3 O 0.5393(2) 0.3386(2) 0.1914(2) 0.0261(4) Uani 1 1 d . . . . .
O1 O 0.3969(2) 0.5936(2) 0.2388(2) 0.0265(4) Uani 1 1 d . . . . .
O2 O 0.6313(2) 0.3818(2) 0.4226(2) 0.0273(4) Uani 1 1 d . . . . .
O5 O -0.0661(2) 0.2475(2) 0.6566(2) 0.0289(4) Uani 1 1 d . . . . .
O6 O 0.0291(2) 0.2838(3) 0.3705(2) 0.0329(4) Uani 1 1 d . . . . .
O4 O 0.1983(2) 0.3504(2) 0.5514(3) 0.0355(5) Uani 1 1 d . . . . .
N1 N 0.8595(2) 0.5236(3) 0.0999(2) 0.0201(4) Uani 1 1 d . . . . .
H1 H 0.901030 0.439705 0.210071 0.024 Uiso 1 1 calc R . . . .
N2 N 0.3508(2) -0.0235(3) 0.5926(3) 0.0221(4) Uani 1 1 d . . . . .
H2 H 0.381676 -0.146824 0.653600 0.026 Uiso 1 1 calc R . . . .
C1 C 0.6898(3) 0.6108(3) 0.1156(3) 0.0231(5) Uani 1 1 d . . . . .
H1A H 0.639128 0.672918 0.006281 0.028 Uiso 1 1 calc R . . . .
H1B H 0.698709 0.692656 0.157253 0.028 Uiso 1 1 calc R . . . .
C4 C 0.1821(3) 0.0247(3) 0.6477(3) 0.0240(5) Uani 1 1 d . . . . .
H4A H 0.189156 -0.004109 0.764580 0.029 Uiso 1 1 calc R . . . .
H4B H 0.112773 -0.045684 0.636079 0.029 Uiso 1 1 calc R . . . .
C5 C 0.3538(3) 0.0155(3) 0.4130(3) 0.0247(5) Uani 1 1 d . . . . .
H5A H 0.326237 0.137056 0.347350 0.030 Uiso 1 1 calc R . . . .
H5B H 0.272502 -0.036330 0.389203 0.030 Uiso 1 1 calc R . . . .
C2 C 0.9715(3) 0.6500(3) 0.0283(3) 0.0246(5) Uani 1 1 d . . . . .
H2A H 0.976391 0.704419 0.100334 0.030 Uiso 1 1 calc R . . . .
H2B H 0.928468 0.736674 -0.078537 0.030 Uiso 1 1 calc R . . . .
C6 C 0.4780(3) 0.0509(3) 0.6335(3) 0.0252(5) Uani 1 1 d . . . . .
H6A H 0.476755 0.021574 0.750880 0.030 Uiso 1 1 calc R . . . .
H6B H 0.453685 0.173440 0.573761 0.030 Uiso 1 1 calc R . . . .
C3 C 0.8580(3) 0.4351(3) -0.0084(3) 0.0241(5) Uani 1 1 d . . . . .
H3A H 0.812520 0.516702 -0.116304 0.029 Uiso 1 1 calc R . . . .
H3B H 0.788140 0.350716 0.039405 0.029 Uiso 1 1 calc R . . . .
O7 O 0.2544(5) 0.9436(4) 0.0534(4) 0.0894(12) Uani 1 1 d . . . . .
H7A H 0.186029 0.912268 0.134870 0.134 Uiso 1 1 d R . . . .
H7B H 0.314530 0.848488 0.091400 0.134 Uiso 1 1 d 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 O1 1.9438(17) . ?
Zn1 O2 1.9189(18) 2_666 ?
Zn1 O5 1.9557(18) 2_566 ?
Zn1 O4 1.932(2) . ?
P1 O3 1.5065(19) . ?
P1 O1 1.5260(17) . ?
P1 O2 1.5129(18) . ?
P1 C1 1.828(3) . ?
P2 O5 1.5301(17) . ?
P2 O6 1.497(2) . ?
P2 O4 1.518(2) . ?
P2 C4 1.835(2) . ?
N1 C1 1.505(3) . ?
N1 C2 1.497(3) . ?
N1 C3 1.499(3) . ?
N2 C4 1.503(3) . ?
N2 C5 1.496(3) . ?
N2 C6 1.493(3) . ?
C5 C6 1.517(3) 2_656 ?
C2 C3 1.514(3) 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
O1 Zn1 O5 106.57(7) . 2_566 ?
O2 Zn1 O1 108.48(8) 2_666 . ?
O2 Zn1 O5 105.81(8) 2_666 2_566 ?
O2 Zn1 O4 107.05(9) 2_666 . ?
O4 Zn1 O1 115.71(9) . . ?
O4 Zn1 O5 112.73(8) . 2_566 ?
O3 P1 O1 114.36(10) . . ?
O3 P1 O2 109.41(10) . . ?
O3 P1 C1 110.38(11) . . ?
O1 P1 C1 101.88(11) . . ?
O2 P1 O1 112.69(10) . . ?
O2 P1 C1 107.71(11) . . ?
O5 P2 C4 100.79(10) . . ?
O6 P2 O5 113.97(11) . . ?
O6 P2 O4 114.77(12) . . ?
O6 P2 C4 109.55(11) . . ?
O4 P2 O5 111.08(12) . . ?
O4 P2 C4 105.38(11) . . ?
P1 O1 Zn1 122.95(11) . . ?
P1 O2 Zn1 140.39(12) . 2_666 ?
P2 O5 Zn1 119.02(11) . 2_566 ?
P2 O4 Zn1 139.59(13) . . ?
C2 N1 C1 110.12(19) . . ?
C2 N1 C3 109.11(18) . . ?
C3 N1 C1 110.93(19) . . ?
C5 N2 C4 112.22(19) . . ?
C6 N2 C4 113.56(19) . . ?
C6 N2 C5 110.65(19) . . ?
N1 C1 P1 114.79(17) . . ?
N2 C4 P2 118.04(17) . . ?
N2 C5 C6 110.5(2) . 2_656 ?
N1 C2 C3 110.8(2) . 2_765 ?
N2 C6 C5 110.2(2) . 2_656 ?
N1 C3 C2 111.5(2) . 2_765 ?

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
O3 P1 O1 Zn1 99.55(14) . . . . ?
O3 P1 O2 Zn1 160.88(16) . . . 2_666 ?
O3 P1 C1 N1 -57.7(2) . . . . ?
O1 P1 O2 Zn1 -70.7(2) . . . 2_666 ?
O1 P1 C1 N1 -179.54(17) . . . . ?
O2 P1 O1 Zn1 -26.23(17) . . . . ?
O2 P1 C1 N1 61.71(19) . . . . ?
O5 P2 O4 Zn1 -101.6(2) . . . . ?
O5 P2 C4 N2 -168.49(19) . . . . ?
O6 P2 O5 Zn1 -43.78(17) . . . 2_566 ?
O6 P2 O4 Zn1 29.5(2) . . . . ?
O6 P2 C4 N2 71.1(2) . . . . ?
O4 P2 O5 Zn1 87.72(14) . . . 2_566 ?
O4 P2 C4 N2 -52.9(2) . . . . ?
C1 P1 O1 Zn1 -141.38(13) . . . . ?
C1 P1 O2 Zn1 40.9(2) . . . 2_666 ?
C1 N1 C2 C3 -178.8(2) . . . 2_765 ?
C1 N1 C3 C2 178.8(2) . . . 2_765 ?
C4 P2 O5 Zn1 -161.01(13) . . . 2_566 ?
C4 P2 O4 Zn1 150.13(19) . . . . ?
C4 N2 C5 C6 -174.3(2) . . . 2_656 ?
C4 N2 C6 C5 175.2(2) . . . 2_656 ?
C5 N2 C4 P2 -57.8(3) . . . . ?
C5 N2 C6 C5 -57.5(3) . . . 2_656 ?
C2 N1 C1 P1 -164.04(16) . . . . ?
C2 N1 C3 C2 57.3(3) . . . 2_765 ?
C6 N2 C4 P2 68.6(3) . . . . ?
C6 N2 C5 C6 57.7(3) . . . 2_656 ?
C3 N1 C1 P1 75.1(2) . . . . ?
C3 N1 C2 C3 -56.9(3) . . . 2_765 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.199
_oxdiff_exptl_absorpt_empirical_full_min 0.894
