Construction of Pillar-Layer Metal‒Organic Frameworks for CO2 Adsorption under Humid Climate: High Selectivity and Sensitive Detection of Picric Acid in Water
Senthilkumar, S.; Goswami, Ranadip; Obasi, Nnamdi Lawrence; Neogi, Subhadip; ACS Sustainable Chemistry & Engineering 5 (2017) 11307–; doi:10.1021/acssuschemeng.7b02087

data_4517019
_publ_section_title
;
 Construction of Pillar-Layer Metal--Organic Frameworks for CO2 Adsorption
 under Humid Climate: High Selectivity and Sensitive Detection of Picric
 Acid in Water
;
_journal_issue                   12
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              11307
_journal_paper_doi               10.1021/acssuschemeng.7b02087
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C6 H2 N3 O7, 0.5(C10 H10 N4)'
_chemical_formula_sum            'C11 H7 N5 O7'
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 97.599(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.535(2)
_cell_length_b                   19.583(9)
_cell_length_c                   11.673(5)
_cell_measurement_reflns_used    446
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.23
_cell_measurement_theta_min      2.73
_cell_volume                     1254.1(9)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.1304
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.989
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_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         2.044
_diffrn_source                   'X-ray tube'
_diffrn_source_type              'SMART Bruker'
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
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_exptl_crystal_description       needles
_exptl_crystal_F_000             656
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_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
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_refine_ls_extinction_coef       0.008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2425
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_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0755
_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^)+(0.0824P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1260
_reflns_number_total             2425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc7b02087_si_002.cif
_cod_data_source_block           C:\CC1new\work\solve1_a
_cod_original_cell_volume        1254.2(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4517019
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              87653
_shelx_hkl_checksum              17301