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_4518781
_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_moiety         'C57 H36 Co3 N5 O16, C2 H8 N'
_chemical_formula_sum            'C59 H44 Co3 N6 O16'
_chemical_formula_weight         1269.84
_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_Int_Tables_number      2
_audit_creation_date             2020-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                94.221(3)
_cell_angle_beta                 99.465(3)
_cell_angle_gamma                103.118(3)
_cell_formula_units_Z            2
_cell_length_a                   14.1982(15)
_cell_length_b                   16.0559(17)
_cell_length_c                   16.8088(19)
_cell_measurement_reflns_used    12531
_cell_measurement_temperature    130.15
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.20
_cell_volume                     3656.4(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      130.15
_diffrn_measured_fraction_theta_full 0.9841
_diffrn_measured_fraction_theta_max 0.9841
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_unetI/netI     0.1292
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53761
_diffrn_reflns_theta_full        29.2883
_diffrn_reflns_theta_max         24.86
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.732
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.1533
_exptl_crystal_description       block
_exptl_crystal_F_000             1300.7637
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.1945
_refine_diff_density_min         -1.4479
_refine_diff_density_rms         0.2116
_refine_ls_d_res_high            0.8455
_refine_ls_d_res_low             9.2405
_refine_ls_goodness_of_fit_ref   1.0851
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    83
_refine_ls_number_parameters     759
_refine_ls_number_reflns         12460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0851
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1611P)^2^+5.6140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2556
_refine_ls_wR_factor_ref         0.2987
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                7601
_reflns_number_total             12460
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            am1c07273_si_002.cif
_cod_data_source_block           CSMCRI-10
_cod_depositor_comments
'Adding full bibliography for 4518781--4518782.cif.'
_cod_database_code               4518781
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N02E(H02g,H02h)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C00W(H00W), C010(H010), C10(H10),
 C011(H011), C016(H016), C16(H16), C13(H13), C12(H12), C17(H17), C018(H018),
 C19(H19), C01J(H01J), C01K(H01K), C01W(H01W), C01Z(H01Z), C20(H20), C021(H021),
  C023(H023), C024(H024), C026(H026), C027(H027), C028(H028), C029(H029),
 C30(H30), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38), C40(H40), C41(H41)
2.c Idealised Me refined as rotating group:
 C02A(H02a,H02b,H02c), C02B(H02d,H02e,H02f)
;
_olex2_submission_special_instructions 'No special instructions were received'