A rational design and green synthesis of 3D metal organic frameworks containing a rigid heterocyclic nitrogen-rich dicarboxylate: structural diversity, CO<sub>2</sub> sorption and selective sensing of 2,4,6-TNP in water.
Gogia, Alisha; Mandal, Sanjay K.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2388–2398; doi:10.1039/c8dt04474k

data_7048550
_publ_section_title
;
 A rational design and green synthesis of 3D metal organic frameworks
 containing a rigid heterocyclic nitrogen-rich dicarboxylate: structural
 diversity, CO<sub>2</sub> sorption and selective sensing of 2,4,6-TNP in
 water.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2388
_journal_page_last               2398
_journal_paper_doi               10.1039/c8dt04474k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(C28 H16 Cd2 N8 O8 S2), 13(H2 O)'
_chemical_formula_sum            'C56 H58 Cd4 N16 O29 S4'
_chemical_formula_weight         1997.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2018-11-10 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.3201(5)
_cell_length_b                   13.2499(3)
_cell_length_c                   13.8392(4)
_cell_measurement_reflns_used    6956
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.2684
_cell_measurement_theta_min      2.1962
_cell_volume                     3515.37(16)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20576
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.54
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.622
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6209
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0283P)^2^+6.9069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                5682
_reflns_number_total             6209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04474k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7048550--7048551.cif.'
_cod_database_code               7048550
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