Coordinative Alignment in the Pores of MOFs for the Structural Determination of N-, S-, and P-Containing Organic Compounds Including Complex Chiral Molecules.
Pei, Xiaokun; Bürgi, Hans-Beat; Kapustin, Eugene A.; Liu, Yuzhong; Yaghi, Omar M.; Journal of the American Chemical Society 141 (2019) 18862–18869; doi:10.1021/jacs.9b10501

data_4129118
_publ_section_title
;
 Coordinative Alignment in the Pores of MOFs for the Structural
 Determination of N-, S-, and P-Containing Organic Compounds Including
 Complex Chiral Molecules.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18862
_journal_page_last               18869
_journal_paper_doi               10.1021/jacs.9b10501
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C29.81 H19.81 Al2 N1.87 O8'
_chemical_formula_sum            'C29.81 H19.81 Al2 N1.87 O8'
_chemical_formula_weight         586.16
_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_Hall           'P 4n 2n'
_space_group_name_H-M_alt        'P 42 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
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_diffrn_reflns_number            37839
_diffrn_reflns_point_group_measured_fraction_full 0.975
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_diffrn_source                   'microfocus sealed X-ray tube'
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'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1096 before and 0.0509 after correction. The Ratio of minimum to maximum transmission is 0.8450. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colorless'
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_refine_diff_density_min         -0.221
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_refine_ls_abs_structure_details
;
 Flack x determined using 2869 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.039(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         11181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0763P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1310
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_cod_depositor_comments
'Adding full bibliography for 4129110--4129131.cif.'
_cod_original_cell_volume        13505.6(10)
_cod_database_code               4129118
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_shelx_estimated_absorpt_t_max   0.971
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Others
 Sof(N2G)=Sof(N1G)=Sof(C1G)=Sof(H1G)=Sof(C2G)=Sof(H2G)=Sof(C3G)=Sof(H3G)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 O7(H7), O8(H8), C13(H13), C4(H4), C20(H20), C9(H9), C22(H22), C23(H23),
 C7(H7A), C11(H11), C3(H3), C19(H19), C15(H15), C16(H16), C26(H26), C6(H6),
 C27(H27), C1G(H1G), C2G(H2G), C3G(H3G)
;
_shelx_res_checksum              78715
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_olex2_submission_special_instructions 'No special instructions were received'