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#$Date: 2019-11-17 08:35:54 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/06/7230674.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_7230674
loop_
_publ_author_name
'Sun, Li'
'Guo, Rui-Yun'
'Yang, Xiao-Dong'
'Ma, Shuai'
'Zhang, Jie'
_publ_section_title
;
 Vapour-driven crystal-to-crystal transformation showing an interlocking
 switch of the coordination polymer chains between 1D and 3D
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3297
_journal_paper_doi               10.1039/C8CE00591E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C23 H25 Cd Cl2 N3 O4'
_chemical_formula_weight         590.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-01-11 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                92.174(4)
_cell_angle_beta                 99.176(4)
_cell_angle_gamma                103.153(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4809(3)
_cell_length_b                   12.3920(6)
_cell_length_c                   12.8512(6)
_cell_measurement_reflns_used    4329
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.3920
_cell_measurement_theta_min      3.6550
_cell_volume                     1294.46(10)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8815
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.359
_diffrn_reflns_theta_min         3.494
_exptl_absorpt_coefficient_mu    8.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39661
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.73
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0929P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4385
_reflns_number_total             5089
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00591e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7230674--7230676.cif.'
_cod_database_code               7230674
_shelx_shelxl_version_number     2017/1
_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.
;
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
Cd1 Cd 0.98429(4) 0.13584(3) 0.94253(3) 0.03918(16) Uani 1 1 d . .
Cl1 Cl 1.18000(17) 0.28031(12) 1.07135(11) 0.0526(3) Uani 1 1 d . .
Cl2 Cl 0.81448(18) -0.00125(11) 1.05178(13) 0.0518(3) Uani 1 1 d . .
O1 O -0.0638(6) 0.7731(4) 0.2052(3) 0.0616(11) Uani 1 1 d . .
O2 O 0.1205(7) 0.9295(4) 0.2440(4) 0.0720(13) Uani 1 1 d . .
O3 O 0.6934(18) 0.4821(14) 0.6194(12) 0.237(7) Uani 1 1 d . U
N1 N 0.7734(6) 0.2336(4) 0.9263(4) 0.0478(10) Uani 1 1 d . .
N2 N 0.0971(7) 0.7205(5) 0.7589(4) 0.0550(12) Uani 1 1 d . .
N3 N 0.5845(14) 0.3100(15) 0.5384(9) 0.147(5) Uani 1 1 d . .
C1 C 0.6122(8) 0.1850(6) 0.9055(6) 0.0576(15) Uani 1 1 d . .
H1A H 0.579677 0.107997 0.904106 0.069 Uiso 1 1 calc R U
C2 C 0.8179(8) 0.3430(5) 0.9271(5) 0.0533(14) Uani 1 1 d . .
H2A H 0.929201 0.377765 0.942041 0.064 Uiso 1 1 calc R U
C3 C 0.4935(8) 0.2436(6) 0.8863(6) 0.0611(16) Uani 1 1 d . .
H3A H 0.383038 0.206559 0.873278 0.073 Uiso 1 1 calc R U
C4 C 0.7049(8) 0.4080(5) 0.9066(5) 0.0550(14) Uani 1 1 d . .
H4A H 0.740517 0.484724 0.906432 0.066 Uiso 1 1 calc R U
C5 C 0.5379(8) 0.3573(6) 0.8863(5) 0.0573(15) Uani 1 1 d . .
C6 C 0.4026(8) 0.4156(6) 0.8578(5) 0.0596(15) Uani 1 1 d . .
H6A H 0.294452 0.374052 0.842625 0.072 Uiso 1 1 calc R U
C7 C 0.4320(9) 0.5220(6) 0.8537(6) 0.0673(18) Uani 1 1 d . .
H7A H 0.540797 0.562176 0.870566 0.081 Uiso 1 1 calc R U
C8 C 0.3047(9) 0.5842(6) 0.8241(5) 0.0605(16) Uani 1 1 d . .
C9 C 0.1402(10) 0.5414(6) 0.7870(6) 0.0678(18) Uani 1 1 d . .
H9A H 0.097310 0.465029 0.783439 0.081 Uiso 1 1 calc R U
C10 C 0.3610(9) 0.6991(6) 0.8311(6) 0.0635(17) Uani 1 1 d . .
H10A H 0.471056 0.731722 0.857193 0.076 Uiso 1 1 calc R U
C11 C 0.0353(9) 0.6119(6) 0.7541(5) 0.0616(16) Uani 1 1 d . .
H11A H -0.075990 0.582300 0.729264 0.074 Uiso 1 1 calc R U
C12 C 0.2547(8) 0.7641(6) 0.7998(5) 0.0588(15) Uani 1 1 d . .
H12A H 0.293158 0.841011 0.807075 0.071 Uiso 1 1 calc R U
C13 C -0.0087(10) 0.7939(7) 0.7141(5) 0.069(2) Uani 1 1 d . .
H13A H 0.024608 0.865831 0.753859 0.083 Uiso 1 1 calc R U
H13B H -0.122300 0.761421 0.719374 0.083 Uiso 1 1 calc R U
C14 C 0.0063(9) 0.8081(6) 0.5998(5) 0.0603(17) Uani 1 1 d . .
C15 C -0.0916(10) 0.7312(8) 0.5233(6) 0.080(2) Uani 1 1 d . .
H15A H -0.165025 0.670446 0.542561 0.096 Uiso 1 1 calc R U
C16 C 0.1125(11) 0.8979(6) 0.5704(6) 0.0696(19) Uani 1 1 d . .
H16A H 0.178852 0.951014 0.621646 0.084 Uiso 1 1 calc R U
C17 C -0.0825(10) 0.7428(7) 0.4175(5) 0.074(2) Uani 1 1 d . .
H17A H -0.148204 0.688908 0.366666 0.089 Uiso 1 1 calc R U
C18 C 0.1216(10) 0.9098(6) 0.4652(5) 0.0638(17) Uani 1 1 d . .
H18A H 0.195638 0.970585 0.446588 0.077 Uiso 1 1 calc R U
C19 C 0.0230(7) 0.8335(5) 0.3866(4) 0.0495(13) Uani 1 1 d . .
C20 C 0.0283(7) 0.8464(5) 0.2694(5) 0.0466(12) Uani 1 1 d . .
C21 C 0.632(3) 0.380(2) 0.618(2) 0.215(9) Uani 1 1 d . U
H21A H 0.619871 0.352684 0.683404 0.258 Uiso 1 1 calc R U
C22 C 0.600(3) 0.337(2) 0.4433(19) 0.266(12) Uani 1 1 d . U
H22A H 0.557227 0.272906 0.394361 0.400 Uiso 1 1 calc R U
H22B H 0.540767 0.393051 0.424872 0.400 Uiso 1 1 calc R U
H22C H 0.714474 0.366054 0.440484 0.400 Uiso 1 1 calc R U
C23 C 0.504(3) 0.199(2) 0.548(2) 0.241(11) Uani 1 1 d . U
H23A H 0.499380 0.188515 0.621430 0.362 Uiso 1 1 calc R U
H23B H 0.394439 0.183835 0.508567 0.362 Uiso 1 1 calc R U
H23C H 0.563368 0.150046 0.521700 0.362 Uiso 1 1 calc R U
O1W O 0.3738(12) 0.1060(8) 0.2323(10) 0.180(5) 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
O1 Cd1 N1 85.83(17) 2_666 .
O1 Cd1 O2 53.76(16) 2_666 2_666
N1 Cd1 O2 85.92(18) . 2_666
O1 Cd1 Cl1 93.14(12) 2_666 .
N1 Cd1 Cl1 93.96(13) . .
O2 Cd1 Cl1 146.86(12) 2_666 .
O1 Cd1 Cl2 159.53(12) 2_666 .
N1 Cd1 Cl2 88.07(12) . .
O2 Cd1 Cl2 106.34(12) 2_666 .
Cl1 Cd1 Cl2 106.77(5) . .
O1 Cd1 Cl2 96.14(13) 2_666 2_757
N1 Cd1 Cl2 171.62(13) . 2_757
O2 Cd1 Cl2 88.69(14) 2_666 2_757
Cl1 Cd1 Cl2 94.06(5) . 2_757
Cl2 Cd1 Cl2 87.30(4) . 2_757
O1 Cd1 C20 26.92(17) 2_666 2_666
N1 Cd1 C20 85.65(16) . 2_666
O2 Cd1 C20 26.85(17) 2_666 2_666
Cl1 Cd1 C20 120.03(13) . 2_666
Cl2 Cd1 C20 133.07(14) . 2_666
Cl2 Cd1 C20 92.42(11) 2_757 2_666
Cd1 Cl2 Cd1 92.70(4) . 2_757
C20 O1 Cd1 93.5(4) . 2_666
C20 O2 Cd1 88.9(4) . 2_666
C2 N1 C1 117.9(5) . .
C2 N1 Cd1 117.4(4) . .
C1 N1 Cd1 124.3(4) . .
C11 N2 C12 120.7(6) . .
C11 N2 C13 119.5(6) . .
C12 N2 C13 119.8(6) . .
C22 N3 C21 122(2) . .
C22 N3 C23 116.6(19) . .
C21 N3 C23 121(2) . .
N1 C1 C3 123.0(6) . .
N1 C1 H1A 118.5 . .
C3 C1 H1A 118.5 . .
N1 C2 C4 122.5(6) . .
N1 C2 H2A 118.7 . .
C4 C2 H2A 118.7 . .
C1 C3 C5 119.8(6) . .
C1 C3 H3A 120.1 . .
C5 C3 H3A 120.1 . .
C2 C4 C5 119.3(6) . .
C2 C4 H4A 120.3 . .
C5 C4 H4A 120.3 . .
C3 C5 C4 117.5(6) . .
C3 C5 C6 117.0(6) . .
C4 C5 C6 125.4(6) . .
C7 C6 C5 121.7(7) . .
C7 C6 H6A 119.1 . .
C5 C6 H6A 119.1 . .
C6 C7 C8 124.4(7) . .
C6 C7 H7A 117.8 . .
C8 C7 H7A 117.8 . .
C9 C8 C10 117.1(6) . .
C9 C8 C7 127.5(7) . .
C10 C8 C7 115.3(6) . .
C8 C9 C11 120.9(7) . .
C8 C9 H9A 119.6 . .
C11 C9 H9A 119.6 . .
C12 C10 C8 120.0(7) . .
C12 C10 H10A 120.0 . .
C8 C10 H10A 120.0 . .
N2 C11 C9 119.3(7) . .
N2 C11 H11A 120.3 . .
C9 C11 H11A 120.3 . .
N2 C12 C10 121.9(7) . .
N2 C12 H12A 119.1 . .
C10 C12 H12A 119.1 . .
N2 C13 C14 109.8(5) . .
N2 C13 H13A 109.7 . .
C14 C13 H13A 109.7 . .
N2 C13 H13B 109.7 . .
C14 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
C15 C14 C16 119.1(6) . .
C15 C14 C13 119.3(7) . .
C16 C14 C13 121.5(7) . .
C14 C15 C17 120.7(7) . .
C14 C15 H15A 119.7 . .
C17 C15 H15A 119.7 . .
C14 C16 C18 120.3(7) . .
C14 C16 H16A 119.8 . .
C18 C16 H16A 119.8 . .
C19 C17 C15 120.8(7) . .
C19 C17 H17A 119.6 . .
C15 C17 H17A 119.6 . .
C16 C18 C19 121.5(7) . .
C16 C18 H18A 119.3 . .
C19 C18 H18A 119.3 . .
C17 C19 C18 117.5(6) . .
C17 C19 C20 120.1(6) . .
C18 C19 C20 122.3(6) . .
O2 C20 O1 123.8(6) . .
O2 C20 C19 118.7(6) . .
O1 C20 C19 117.4(5) . .
O2 C20 Cd1 64.2(3) . 2_666
O1 C20 Cd1 59.6(3) . 2_666
C19 C20 Cd1 176.2(4) . 2_666
O3 C21 N3 128(3) . .
O3 C21 H21A 116.1 . .
N3 C21 H21A 116.1 . .
N3 C22 H22A 109.5 . .
N3 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N3 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N3 C23 H23A 109.5 . .
N3 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N3 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.358(4) 2_666
Cd1 N1 2.365(5) .
Cd1 O2 2.457(5) 2_666
Cd1 Cl1 2.4994(14) .
Cd1 Cl2 2.5774(13) .
Cd1 Cl2 2.6391(13) 2_757
Cd1 C20 2.728(6) 2_666
O1 C20 1.237(7) .
O2 C20 1.232(8) .
O3 C21 1.25(2) .
N1 C2 1.321(8) .
N1 C1 1.342(8) .
N2 C11 1.324(9) .
N2 C12 1.334(9) .
N2 C13 1.487(7) .
N3 C22 1.30(3) .
N3 C21 1.27(3) .
N3 C23 1.41(2) .
C1 C3 1.366(8) .
C1 H1A 0.9300 .
C2 C4 1.386(8) .
C2 H2A 0.9300 .
C3 C5 1.373(10) .
C3 H3A 0.9300 .
C4 C5 1.391(9) .
C4 H4A 0.9300 .
C5 C6 1.496(8) .
C6 C7 1.290(10) .
C6 H6A 0.9300 .
C7 C8 1.475(9) .
C7 H7A 0.9300 .
C8 C9 1.374(11) .
C8 C10 1.390(10) .
C9 C11 1.412(10) .
C9 H9A 0.9300 .
C10 C12 1.365(8) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.508(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.368(11) .
C14 C16 1.370(11) .
C15 C17 1.385(9) .
C15 H15A 0.9300 .
C16 C18 1.378(10) .
C16 H16A 0.9300 .
C17 C19 1.383(9) .
C17 H17A 0.9300 .
C18 C19 1.383(9) .
C18 H18A 0.9300 .
C19 C20 1.527(8) .
C21 H21A 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
