#------------------------------------------------------------------------------
#$Date: 2022-06-26 00:52:01 +0300 (Sun, 26 Jun 2022) $
#$Revision: 276269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130284.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130284
loop_
_publ_author_name
'Zaworotko, Michael'
'Deng, Ming'
'Mukherjee, Soumya'
'Liang, Yu-Jie'
'Fang, Xiao-Dan'
'Zhu, Ai-Xin'
_publ_section_title
;
 Water vapour induced reversible switching between a 1-D coordination
 polymer and a 0-D aqua complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02777A
_journal_year                    2022
_chemical_formula_sum            'C18 H12 N6 O4 Zn'
_chemical_formula_weight         441.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-19 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                102.090(9)
_cell_angle_beta                 91.927(12)
_cell_angle_gamma                100.163(9)
_cell_formula_units_Z            2
_cell_length_a                   6.5102(9)
_cell_length_b                   7.7166(12)
_cell_length_c                   17.682(3)
_cell_measurement_reflns_used    6899
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      71.064
_cell_measurement_theta_min      2.562
_cell_volume                     852.7(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11143
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        59.993
_diffrn_reflns_theta_max         59.992
_diffrn_reflns_theta_min         2.562
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.2903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1747 before and 0.1149 after correction.
The Ratio of minimum to maximum transmission is 0.3854.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.1173
_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)+(0.1334P)²+10.1078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3007
_refine_ls_wR_factor_ref         0.3149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1826
_reflns_number_total             2451
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02777a2.cif
_cod_data_source_block           1-beta
_cod_original_cell_volume        852.6(2)
_cod_database_code               7130284
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.634
_shelx_estimated_absorpt_t_max   0.701
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.7511(3) 0.5154(2) 0.73766(9) 0.0700(7) Uani 1 1 d . . . . .
O1 O 0.6934(15) 0.3955(13) 0.6302(5) 0.079(3) Uani 1 1 d . . . . .
O2 O 0.3541(16) 0.3273(15) 0.6496(5) 0.089(3) Uani 1 1 d . . . . .
O3 O 0.8942(14) 0.3976(13) 0.8086(5) 0.076(2) Uani 1 1 d . . . . .
O4 O 0.5751(16) 0.2798(12) 0.8354(5) 0.079(3) Uani 1 1 d . . . . .
N1 N 1.0011(16) 0.2977(15) 0.2821(6) 0.066(3) Uani 1 1 d . . . . .
N2 N 0.9470(17) 0.1176(16) 0.2490(6) 0.073(3) Uani 1 1 d . . . . .
N3 N 0.7407(16) 0.1858(14) 0.3423(5) 0.065(3) Uani 1 1 d . . . . .
N4 N 0.4473(16) 0.3453(14) 1.2008(6) 0.066(3) Uani 1 1 d . . . . .
N5 N 0.4071(18) 0.1613(15) 1.1842(6) 0.071(3) Uani 1 1 d . . . . .
N6 N 0.6642(15) 0.2602(13) 1.1164(5) 0.059(2) Uani 1 1 d . . . . .
C1 C 0.876(2) 0.3330(18) 0.3373(7) 0.067(3) Uani 1 1 d . . . . .
H1A H 0.881652 0.446422 0.369009 0.081 Uiso 1 1 calc R U . . .
C2 C 0.792(2) 0.0583(18) 0.2867(8) 0.070(3) Uani 1 1 d . . . . .
H2A H 0.723334 -0.061512 0.276049 0.084 Uiso 1 1 calc R U . . .
C3 C 0.5757(18) 0.1784(17) 0.3949(7) 0.060(3) Uani 1 1 d . . . . .
C4 C 0.6206(19) 0.2556(17) 0.4721(7) 0.063(3) Uani 1 1 d . . . . .
H4A H 0.756034 0.313355 0.490796 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4623(19) 0.2462(17) 0.5217(7) 0.063(3) Uani 1 1 d . . . . .
C6 C 0.260(2) 0.1535(19) 0.4932(7) 0.071(3) Uani 1 1 d . . . . .
H6A H 0.151187 0.148171 0.525972 0.086 Uiso 1 1 calc R U . . .
C7 C 0.225(2) 0.070(2) 0.4156(8) 0.076(4) Uani 1 1 d . . . . .
H7A H 0.092403 0.005902 0.396744 0.091 Uiso 1 1 calc R U . . .
C8 C 0.381(2) 0.081(2) 0.3654(8) 0.080(4) Uani 1 1 d . . . . .
H8A H 0.356446 0.023413 0.313272 0.095 Uiso 1 1 calc R U . . .
C9 C 0.502(2) 0.3247(17) 0.6070(8) 0.064(3) Uani 1 1 d . . . . .
C10 C 0.600(2) 0.3963(19) 1.1600(8) 0.075(4) Uani 1 1 d . . . . .
H10A H 0.657731 0.516425 1.161719 0.090 Uiso 1 1 calc R U . . .
C11 C 0.541(2) 0.1130(17) 1.1335(8) 0.070(3) Uani 1 1 d . . . . .
H11A H 0.551047 -0.005859 1.112149 0.084 Uiso 1 1 calc R U . . .
C12 C 0.8047(19) 0.2576(16) 1.0556(7) 0.062(3) Uani 1 1 d . . . . .
C13 C 0.7308(19) 0.2932(17) 0.9867(7) 0.061(3) Uani 1 1 d . . . . .
H13A H 0.598373 0.321173 0.982200 0.073 Uiso 1 1 calc R U . . .
C14 C 0.856(2) 0.2864(17) 0.9254(7) 0.065(3) Uani 1 1 d . . . . .
C15 C 1.054(2) 0.2492(17) 0.9333(7) 0.067(3) Uani 1 1 d . . . . .
H15A H 1.141099 0.248061 0.892609 0.081 Uiso 1 1 calc R U . . .
C16 C 1.122(2) 0.2135(19) 1.0028(8) 0.076(4) Uani 1 1 d . . . . .
H16A H 1.253958 0.185258 1.007555 0.092 Uiso 1 1 calc R U . . .
C17 C 0.999(2) 0.2185(17) 1.0647(7) 0.064(3) Uani 1 1 d . . . . .
H17A H 1.047336 0.196027 1.111165 0.076 Uiso 1 1 calc R U . . .
C18 C 0.766(2) 0.3268(19) 0.8493(8) 0.070(3) Uani 1 1 d . . . . .
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 O3 118.8(4) . . ?
O1 Zn1 N4 123.4(4) . 2_667 ?
O3 Zn1 N4 108.1(4) . 2_667 ?
O1 Zn1 N1 94.5(4) . 2_766 ?
O3 Zn1 N1 100.2(4) . 2_766 ?
N4 Zn1 N1 107.0(4) 2_667 2_766 ?
C9 O1 Zn1 117.3(8) . . ?
C18 O3 Zn1 110.6(9) . . ?
C1 N1 N2 107.3(10) . . ?
C1 N1 Zn1 123.1(9) . 2_766 ?
N2 N1 Zn1 129.2(8) . 2_766 ?
C2 N2 N1 104.7(10) . . ?
C1 N3 C2 103.1(10) . . ?
C1 N3 C3 125.8(11) . . ?
C2 N3 C3 131.0(11) . . ?
C10 N4 N5 107.3(10) . . ?
C10 N4 Zn1 131.3(9) . 2_667 ?
N5 N4 Zn1 120.3(8) . 2_667 ?
C11 N5 N4 105.4(10) . . ?
C10 N6 C11 103.7(10) . . ?
C10 N6 C12 129.8(11) . . ?
C11 N6 C12 125.9(10) . . ?
N1 C1 N3 111.4(11) . . ?
N1 C1 H1A 124.3 . . ?
N3 C1 H1A 124.3 . . ?
N2 C2 N3 113.4(12) . . ?
N2 C2 H2A 123.3 . . ?
N3 C2 H2A 123.3 . . ?
C4 C3 C8 122.6(11) . . ?
C4 C3 N3 119.6(10) . . ?
C8 C3 N3 117.6(11) . . ?
C3 C4 C5 119.0(11) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C4 C5 C6 119.9(11) . . ?
C4 C5 C9 121.5(11) . . ?
C6 C5 C9 118.4(11) . . ?
C7 C6 C5 118.7(12) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C8 C7 C6 121.8(12) . . ?
C8 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
C7 C8 C3 117.7(12) . . ?
C7 C8 H8A 121.1 . . ?
C3 C8 H8A 121.1 . . ?
O2 C9 O1 124.3(12) . . ?
O2 C9 C5 120.2(12) . . ?
O1 C9 C5 115.4(10) . . ?
N4 C10 N6 112.6(12) . . ?
N4 C10 H10A 123.7 . . ?
N6 C10 H10A 123.7 . . ?
N5 C11 N6 111.1(11) . . ?
N5 C11 H11A 124.4 . . ?
N6 C11 H11A 124.4 . . ?
C17 C12 C13 122.0(11) . . ?
C17 C12 N6 121.4(11) . . ?
C13 C12 N6 116.6(11) . . ?
C14 C13 C12 119.2(12) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C15 C14 C13 120.0(12) . . ?
C15 C14 C18 122.7(11) . . ?
C13 C14 C18 117.3(12) . . ?
C14 C15 C16 119.1(12) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C17 C16 C15 122.0(13) . . ?
C17 C16 H16A 119.0 . . ?
C15 C16 H16A 119.0 . . ?
C12 C17 C16 117.7(12) . . ?
C12 C17 H17A 121.2 . . ?
C16 C17 H17A 121.2 . . ?
O4 C18 O3 127.4(13) . . ?
O4 C18 C14 115.5(12) . . ?
O3 C18 C14 117.1(12) . . ?
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 1.924(9) . ?
Zn1 O3 1.991(9) . ?
Zn1 N4 2.025(10) 2_667 ?
Zn1 N1 2.058(10) 2_766 ?
O1 C9 1.282(15) . ?
O2 C9 1.245(14) . ?
O3 C18 1.247(15) . ?
O4 C18 1.234(15) . ?
N1 C1 1.306(15) . ?
N1 N2 1.368(15) . ?
N2 C2 1.297(15) . ?
N3 C1 1.331(16) . ?
N3 C2 1.334(16) . ?
N3 C3 1.446(14) . ?
N4 C10 1.302(15) . ?
N4 N5 1.364(14) . ?
N5 C11 1.317(16) . ?
N6 C10 1.307(16) . ?
N6 C11 1.364(16) . ?
N6 C12 1.434(14) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 C4 1.369(16) . ?
C3 C8 1.378(18) . ?
C4 C5 1.377(16) . ?
C4 H4A 0.9300 . ?
C5 C6 1.406(17) . ?
C5 C9 1.498(17) . ?
C6 C7 1.379(18) . ?
C6 H6A 0.9300 . ?
C7 C8 1.374(18) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C17 1.365(17) . ?
C12 C13 1.392(17) . ?
C13 C14 1.377(16) . ?
C13 H13A 0.9300 . ?
C14 C15 1.377(18) . ?
C14 C18 1.561(18) . ?
C15 C16 1.389(18) . ?
C15 H15A 0.9300 . ?
C16 C17 1.373(17) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
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
C1 N1 N2 C2 0.4(14) . . . . ?
Zn1 N1 N2 C2 173.9(9) 2_766 . . . ?
C10 N4 N5 C11 0.0(14) . . . . ?
Zn1 N4 N5 C11 169.5(9) 2_667 . . . ?
N2 N1 C1 N3 -0.5(15) . . . . ?
Zn1 N1 C1 N3 -174.5(8) 2_766 . . . ?
C2 N3 C1 N1 0.4(14) . . . . ?
C3 N3 C1 N1 -177.4(11) . . . . ?
N1 N2 C2 N3 -0.2(15) . . . . ?
C1 N3 C2 N2 -0.1(15) . . . . ?
C3 N3 C2 N2 177.6(11) . . . . ?
C1 N3 C3 C4 -49.5(17) . . . . ?
C2 N3 C3 C4 133.4(14) . . . . ?
C1 N3 C3 C8 135.5(14) . . . . ?
C2 N3 C3 C8 -41.7(19) . . . . ?
C8 C3 C4 C5 -5(2) . . . . ?
N3 C3 C4 C5 -179.5(11) . . . . ?
C3 C4 C5 C6 2.0(19) . . . . ?
C3 C4 C5 C9 178.8(11) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C9 C5 C6 C7 -175.7(12) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 C3 0(2) . . . . ?
C4 C3 C8 C7 4(2) . . . . ?
N3 C3 C8 C7 178.8(12) . . . . ?
Zn1 O1 C9 O2 -0.8(17) . . . . ?
Zn1 O1 C9 C5 175.2(8) . . . . ?
C4 C5 C9 O2 174.3(12) . . . . ?
C6 C5 C9 O2 -9.0(19) . . . . ?
C4 C5 C9 O1 -1.9(18) . . . . ?
C6 C5 C9 O1 174.9(12) . . . . ?
N5 N4 C10 N6 0.8(16) . . . . ?
Zn1 N4 C10 N6 -167.1(9) 2_667 . . . ?
C11 N6 C10 N4 -1.2(15) . . . . ?
C12 N6 C10 N4 169.7(12) . . . . ?
N4 N5 C11 N6 -0.8(15) . . . . ?
C10 N6 C11 N5 1.2(15) . . . . ?
C12 N6 C11 N5 -170.2(11) . . . . ?
C10 N6 C12 C17 110.0(16) . . . . ?
C11 N6 C12 C17 -80.8(16) . . . . ?
C10 N6 C12 C13 -71.3(18) . . . . ?
C11 N6 C12 C13 97.9(15) . . . . ?
C17 C12 C13 C14 0.9(19) . . . . ?
N6 C12 C13 C14 -177.8(11) . . . . ?
C12 C13 C14 C15 -1.6(19) . . . . ?
C12 C13 C14 C18 179.8(12) . . . . ?
C13 C14 C15 C16 2.0(19) . . . . ?
C18 C14 C15 C16 -179.5(12) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C13 C12 C17 C16 -0.6(19) . . . . ?
N6 C12 C17 C16 178.1(12) . . . . ?
C15 C16 C17 C12 1(2) . . . . ?
Zn1 O3 C18 O4 22.1(18) . . . . ?
Zn1 O3 C18 C14 -160.0(9) . . . . ?
C15 C14 C18 O4 149.0(13) . . . . ?
C13 C14 C18 O4 -32.5(17) . . . . ?
C15 C14 C18 O3 -29.2(19) . . . . ?
C13 C14 C18 O3 149.3(12) . . . . ?
