Unusual and Tunable Negative Linear Compressibility in the Metal-Organic Framework MFM-133(M) (M = Zr, Hf).
Yan, Yong; O'Connor, Alice E; Kanthasamy, Gopikkaa; Atkinson, George; Allan, David R.; Blake, Alexander J.; Schröder, Martin; Journal of the American Chemical Society 140 (2018) 3952–3958; doi:10.1021/jacs.7b11747

data_4131848
_publ_section_title
;
 Unusual and Tunable Negative Linear Compressibility in the Metal-Organic
 Framework MFM-133(M) (M = Zr, Hf).
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3952
_journal_page_last               3958
_journal_paper_doi               10.1021/jacs.7b11747
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '0.25(C184 H136 O64 Zr12)'
_chemical_formula_sum            'C46 H34 O16 Zr3'
_chemical_formula_weight         1116.39
_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-01
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Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
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_cell_measurement_temperature    120
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_diffrn_measurement_details
;
  1 omega   67.00  104.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.4641 -125.0000  120.0000 37

  2 omega   36.00   91.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.4641  -45.0000   60.0000 55

  3 omega   33.00   90.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.4641  -30.0000  -60.0000 57

  4 omega   50.00   91.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
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  5 omega   30.00   84.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.4641  -94.0000 -150.0000 54

  6 omega  -35.00   26.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000 -120.0000 61

  7 omega -104.00  -50.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -37.0000   60.0000 54
;
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_diffrn_orient_matrix_UB_33      0.0431218000
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.186
_diffrn_reflns_theta_min         2.684
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_exptl_absorpt_coefficient_mu    2.352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34295
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_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
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_exptl_crystal_F_000             2232
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_exptl_crystal_size_min          0.1
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'w=1/[\s^2^(Fo^2^)+(0.0737P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_total             6098
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_cod_data_source_file            ZrMOF_All.cif
_cod_data_source_block           ambient
_cod_original_cell_volume        11890.7(8)
_cod_database_code               4131848
_chemical_oxdiff_formula         'Zr C48 H30 O4'
_chemical_oxdiff_usercomment
'ZRYYLA in Fomblin oil on micromount for YY/MS'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H11A(0.5) H11B(0.5) H11C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C5(H5), C4(H4)
3.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C11(H11A,H11B,H11C)
;
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_olex2_submission_special_instructions 'No special instructions were received'