Chemically Robust and Bifunctional Co(II)-Framework for Trace Detection of Assorted Organo-toxins and Highly Cooperative Deacetalization-Knoevenagel Condensation with Pore-Fitting-Induced Size-Selectivity.
Seal, Nilanjan; Palakkal, Athulya S.; Singh, Manpreet; Goswami, Ranadip; Pillai, Renjith S.; Neogi, Subhadip; ACS applied materials & interfaces 13 (2021) 28378–28389; doi:10.1021/acsami.1c07273

data_4518782
_publ_section_title
;
 Chemically Robust and Bifunctional Co(II)-Framework for Trace Detection
 of Assorted Organo-toxins and Highly Cooperative
 Deacetalization-Knoevenagel Condensation with Pore-Fitting-Induced
 Size-Selectivity.
;
_journal_issue                   24
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              28378
_journal_page_last               28389
_journal_paper_doi               10.1021/acsami.1c07273
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C10 H6 N2 O0'
_chemical_formula_weight         154.17
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.573(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3728(14)
_cell_length_b                   3.9812(7)
_cell_length_c                   22.161(4)
_cell_measurement_temperature    301(2)
_cell_volume                     825.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11919
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_correction_T_min  0.9427
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.043(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+0.0985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1964
_reflns_number_gt                1207
_reflns_number_total             2513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am1c07273_si_003.cif
_cod_data_source_block           benzylidenemalononitrile_(1c)
_cod_depositor_comments
'Adding full bibliography for 4518781--4518782.cif.'
_cod_database_code               4518782