Gaining Insights on the H2‒Sorbent Interactions: Robust soc-MOF Platform as a Case Study
Cairns, Amy J.; Eckert, Juergen; Wojtas, Lukasz; Thommes, Matthias; Wallacher, Dirk; Georgiev, Peter A.; Forster, Paul M.; Belmabkhout, Youssef; Ollivier, Jacques; Eddaoudi, Mohamed; Chemistry of Materials 28 (2016) 7353–; doi:10.1021/acs.chemmater.6b02817

data_4003301
_publ_section_title
;
 Gaining Insights on the H2--Sorbent Interactions: Robust soc-MOF Platform
 as a Case Study
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7353
_journal_paper_doi               10.1021/acs.chemmater.6b02817
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'C24 H9 Fe3 N3 O16'
_chemical_formula_sum            'C24 H9 Fe3 N3 O16'
_chemical_formula_weight         762.89
_space_group_crystal_system      cubic
_space_group_IT_number           218
_space_group_name_Hall           'P -4n 2 3'
_space_group_name_H-M_alt        'P -4 3 n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.9524(6)
_cell_length_b                   21.9524(6)
_cell_length_c                   21.9524(6)
_cell_measurement_temperature    296(2)
_cell_volume                     10579.0(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Synchrotron (Advanced Light Source)'
_diffrn_radiation_type           'synchrotron x-ray'
_diffrn_radiation_wavelength     0.77090
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            14078
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        27.551
_diffrn_reflns_theta_max         28.888
_diffrn_reflns_theta_min         3.630
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs,Sheldrick (2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 1022 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0380P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.674
_reflns_Friedel_fraction_full    0.823
_reflns_Friedel_fraction_max     0.793
_reflns_number_gt                2853
_reflns_number_total             3297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b02817_si_004.cif
_cod_data_source_block           Fe-soc-MOF-2a
_cod_original_cell_volume        10579.0(9)
_cod_database_code               4003301
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.989
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'