Acid- and base-stable porous mechanically interlocked 2D metal‒organic polyrotaxane for in situ organochlorine insecticide encapsulation, sensing and removal
Abdolalian, Payam; Morsali, Ali; Makhloufi, Gamall; Janiak, Christoph; New Journal of Chemistry 42 (2018) 18152–; doi:10.1039/C8NJ03302A

data_7057755
_publ_section_title
;
 Acid- and base-stable porous mechanically interlocked 2D metal--organic
 polyrotaxane for in situ organochlorine insecticide encapsulation,
 sensing and removal
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18152
_journal_paper_doi               10.1039/C8NJ03302A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C40 H26 N4 O12 S2 Zn2'
_chemical_formula_sum            'C40 H26 N4 O12 S2 Zn2'
_chemical_formula_weight         949.51
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-05 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                103.520(4)
_cell_angle_beta                 105.261(4)
_cell_angle_gamma                97.511(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7927(10)
_cell_length_b                   12.7479(11)
_cell_length_c                   17.1763(16)
_cell_measurement_reflns_used    2938
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.913
_cell_measurement_theta_min      2.214
_cell_volume                     2370.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'DIAMOND 3.2 (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27819
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        22.569
_diffrn_reflns_theta_max         22.569
_diffrn_reflns_theta_min         1.679
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0482P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3733
_reflns_number_total             6220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03302a2.cif
_cod_data_source_block           p2_sq
_cod_depositor_comments          'Adding full bibliography for 7057755.cif.'
_cod_database_code               7057755
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              83247
_shelx_fab_checksum              36203