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_7230675
_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            'C80 H84 Cd Cl2 N8 O18'
_chemical_formula_weight         1628.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-02-26 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.056(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4764(2)
_cell_length_b                   18.9403(2)
_cell_length_c                   22.1540(3)
_cell_measurement_reflns_used    12306
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      3.0673
_cell_volume                     3975.65(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_unetI/netI     0.0229
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_number            31722
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.997
_diffrn_reflns_theta_max         66.997
_diffrn_reflns_theta_min         3.070
_exptl_absorpt_coefficient_mu    3.425
_exptl_crystal_colour            yellowlish
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.08
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0664
_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^)+(0.1371P)^2^+2.6274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5988
_reflns_number_total             7087
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7230674--7230676.cif.'
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