Vapour-driven crystal-to-crystal transformation showing an interlocking switch of the coordination polymer chains between 1D and 3D
Sun, Li; Guo, Rui-Yun; Yang, Xiao-Dong; Ma, Shuai; Zhang, Jie; CrystEngComm 20 (2018) 3297–; doi:10.1039/C8CE00591E

data_7230674
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0929P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              79647