Metal‒organic frameworks for H~2~ and CH~4~ storage: insights on the pore geometry‒sorption energetics relationship
Alkordi, Mohamed H.; Belmabkhout, Youssef; Cairns, Amy; Eddaoudi, Mohamed; IUCrJ 4 (2017) 131–135; doi:10.1107/S2052252516019060

data_1545241
_publ_section_title
;
 Metal--organic frameworks for H~2~ and CH~4~ storage: insights on the
 pore geometry--sorption energetics relationship
;
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              131
_journal_page_last               135
_journal_paper_doi               10.1107/S2052252516019060
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         '0.5(C28 H16 O12 Pb2 S2)'
_chemical_formula_sum            'C14 H8 O6 Pb S'
_chemical_formula_weight         511.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8740(4)
_cell_length_b                   13.0820(7)
_cell_length_c                   19.2970(12)
_cell_measurement_temperature    100(2)
_cell_volume                     1482.85(16)
_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      99.65
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3462
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        64.900
_diffrn_reflns_theta_max         64.900
_diffrn_reflns_theta_min         4.583
_exptl_absorpt_coefficient_mu    23.700
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.622
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0528P)^2^+43.9503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1184
_reflns_number_total             1232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lq5001.cif
_cod_data_source_block           kme002_0m
_cod_depositor_comments          'Adding full bibliography for 1545241.cif.'
_cod_database_code               1545241
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.384
_shelx_estimated_absorpt_t_min   0.200
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C1(H1), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'