Tunable Strategies Involving Flexibility and Angularity of Dual Linkers for a 3D Metal-Organic Framework Capable of Multimedia Iodine Capture.
Gogia, Alisha; Das, Prasenjit; Mandal, Sanjay K.; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c13094

data_4518118
_publ_section_title
;
 Tunable Strategies Involving Flexibility and Angularity of Dual Linkers
 for a 3D Metal-Organic Framework Capable of Multimedia Iodine Capture.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c13094
_journal_year                    2020
_chemical_formula_moiety         'C62 H54 Mn2 N10 O11, C H4 O'
_chemical_formula_sum            'C63 H58 Mn2 N10 O12'
_chemical_formula_weight         1257.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                104.520(8)
_cell_angle_beta                 100.667(8)
_cell_angle_gamma                99.634(8)
_cell_formula_units_Z            2
_cell_length_a                   12.526(5)
_cell_length_b                   14.871(5)
_cell_length_c                   16.950(6)
_cell_measurement_reflns_used    6538
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.2518
_cell_measurement_theta_min      1.5026
_cell_volume                     2926.9(19)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0496
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41416
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.28
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         10310
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.8688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                8402
_reflns_number_total             10310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c13094_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        2926.9(18)
_cod_database_code               4518118
_shelx_res_checksum              36320
_shelx_hkl_checksum              53961