Strategic Construction of Highly Stable Metal-Organic Frameworks Combining Both Semi-Rigid Tetrapodal and Rigid Ditopic Linkers: Selective and Ultrafast Sensing of 4-Nitroaniline in Water.
Chakraborty, Gouri; Das, Prasenjit; Mandal, Sanjay K.; ACS applied materials & interfaces 10 (2018) 42406–42416; doi:10.1021/acsami.8b15894

data_4515409
_publ_section_title
;
 Strategic Construction of Highly Stable Metal-Organic Frameworks
 Combining Both Semi-Rigid Tetrapodal and Rigid Ditopic Linkers: Selective
 and Ultrafast Sensing of 4-Nitroaniline in Water.
;
_journal_issue                   49
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              42406
_journal_page_last               42416
_journal_paper_doi               10.1021/acsami.8b15894
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C49 H40 N4 Ni2 O14'
_chemical_formula_sum            'C49 H40 N4 Ni2 O14'
_chemical_formula_weight         1026.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   17.7874(11)
_cell_length_c                   9.5097(6)
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_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.22
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_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'
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_diffrn_reflns_theta_full        25.22
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_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
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_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4035
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      7.104
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0386
_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^)+(0.1000P)^2^+0.4776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                3512
_reflns_number_total             4035
_reflns_threshold_expression     'I > 2\s(I)'
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