Giant Negative Area Compressibility Tunable in a Soft Porous Framework Material.
Cai, Weizhao; Gładysiak, Andrzej; Anioła, Michalina; Smith, Vincent J.; Barbour, Leonard J.; Katrusiak, Andrzej; Journal of the American Chemical Society 137 (2015) 9296–9301; doi:10.1021/jacs.5b03280

data_4123717
_publ_section_title
;
 Giant Negative Area Compressibility Tunable in a Soft Porous Framework
 Material.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9296
_journal_page_last               9301
_journal_paper_doi               10.1021/jacs.5b03280
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C18 H12 N2 O3 Zn, H2 O'
_chemical_formula_sum            'C18 H14 N2 O4 Zn'
_chemical_formula_weight         387.68
_chemical_name_systematic
; 
 ? 
;
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_computing_data_collection       'CrysAlis (Oxford Diffraction, 2010)'
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_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       36
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_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       7
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_diffrn_reflns_number            27863
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_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.8314
_exptl_absorpt_correction_T_min  0.5969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2010)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
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_refine_diff_density_max         0.355
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_refine_ls_abs_structure_Flack   0.013(18)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                3069
_reflns_number_total             4562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b03280_si_002.cif
_cod_data_source_block           1H2O_0.1MPa
_cod_depositor_comments
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Automatic conversion script
Id: cif_correct_tags 3376 2015-05-07 07:48:27Z andrius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4123717--4123744.cif.
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_cod_original_sg_symbol_Hall     I-4
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_cod_database_code               4123717