Polar Sulfone-functionalised Oxygen-rich Metal Organic Frameworks for Highly Selective CO2 Capture and Sensitive Detection of Acetylacetone at ppb Level.
Chakraborty, Gouri; Das, Prasenjit; Mandal, Sanjay K.; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.9b22658

data_4517445
_publ_section_title
;
 Polar Sulfone-functionalised Oxygen-rich Metal Organic Frameworks for
 Highly Selective CO2 Capture and Sensitive Detection of Acetylacetone at
 ppb Level.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b22658
_journal_year                    2020
_chemical_formula_moiety         'C53 H36 Cd2 N4 O16 S2'
_chemical_formula_sum            'C53 H36 Cd2 N4 O16 S2'
_chemical_formula_weight         1273.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1979(9)
_cell_length_b                   29.4200(18)
_cell_length_c                   32.182(2)
_cell_measurement_reflns_used    42138
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.274
_cell_measurement_theta_min      4.056
_cell_volume                     14389.3(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42138
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.137
_diffrn_reflns_theta_max         25.137
_diffrn_reflns_theta_min         2.028
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       block
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+28.4942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5218
_reflns_number_total             6423
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b22658_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        14389.5(15)
_cod_database_code               4517445
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C21(H21), C22(H22)
;
_shelx_res_checksum              81165
_shelx_hkl_checksum              45224
_shelx_fab_checksum              35933
_olex2_submission_special_instructions 'No special instructions were received'