Iodine Adsorption in Metal Organic Frameworks in the Presence of Humidity.
Banerjee, Debasis; Chen, Xianyin; Lobanov, Sergey S.; Plonka, Anna M.; Chan, Xiaojun; Daly, John A.; Kim, Taejin; Thallapally, Praveen K.; Parise, John B.; ACS applied materials & interfaces 10 (2018) 10622–10626; doi:10.1021/acsami.8b02651

data_4514403
_publ_section_title
;
 Iodine Adsorption in Metal Organic Frameworks in the Presence of
 Humidity.
;
_journal_issue                   13
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              10622
_journal_page_last               10626
_journal_paper_doi               10.1021/acsami.8b02651
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C34 H20 Ca I2.4 O8'
_chemical_formula_weight         901.14
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.859(3)
_cell_angle_beta                 87.033(3)
_cell_angle_gamma                83.521(3)
_cell_formula_units_Z            1
_cell_length_a                   5.0799(2)
_cell_length_b                   11.1129(5)
_cell_length_c                   15.2119(4)
_cell_measurement_reflns_used    8458
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.5440
_cell_measurement_theta_min      3.4310
_cell_volume                     847.68(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4962
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26305
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    2.419
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.71939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             435
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+1.7820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                3690
_reflns_number_total             4200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b02651_si_003.cif
_cod_data_source_block           I2@SBMOF-2
_cod_depositor_comments          'Adding full bibliography for 4514403.cif.'
_cod_original_formula_sum        'C34 H20 Ca I2.40 O8'
_cod_database_code               4514403