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_7230676
_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            'C20 H26 Cd Cl2 N2 O7'
_chemical_formula_weight         589.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 98.122(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.9946(12)
_cell_length_b                   12.7727(9)
_cell_length_c                   13.3844(6)
_cell_measurement_reflns_used    4161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5021
_cell_measurement_theta_min      2.9438
_cell_volume                     5076.3(5)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14724
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.567
_diffrn_reflns_theta_min         3.185
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82336
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       needle
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          1.31
_exptl_crystal_size_min          0.51
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         6042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+11.6731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4449
_reflns_number_total             6042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00591e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7230674--7230676.cif.'
_cod_database_code               7230676
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              93773