A porous metal-organic framework with ultrahigh acetylene uptake capacity under ambient conditions
Jiandong Pang; Feilong Jiang; Mingyan Wu; Caiping Liu; Kongzhao Su; Weigang Lu; Daqiang Yuan; Maochun Hong; Nature Communications 6 (2015) 7575–; doi:10.1038/ncomms8575

data_1548264
_publ_section_title
;
 A porous metal-organic framework with ultrahigh acetylene uptake capacity
 under ambient conditions
;
_journal_name_full               'Nature Communications'
_journal_page_first              7575
_journal_paper_doi               10.1038/ncomms8575
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C11.5 H7.5 Cu O5.5'
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_space_group_crystal_system      tetragonal
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_space_group_name_Hall           '-P 4ac 2bc'
_space_group_name_H-M_alt        'P 42/n n m'
_symmetry_space_group_name_Hall  '-P 4ac 2bc'
_symmetry_space_group_name_H-M   'P 42/n n m :2'
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_molecular_graphics
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SHELXL-2013 (Sheldrick G. M., 2013)
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SHELXL-2013 (Sheldrick G. M., 2013)
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SHELXL-2013 (Sheldrick G. M., 2013)
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SHELXL-2013 (Sheldrick G. M., 2013)
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_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        67.684
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_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.58379
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
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_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
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Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
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_refine_diff_density_max         1.756
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_refine_ls_number_reflns         4709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0620P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1255
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3040
_reflns_number_total             4709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms8575-s2.cif
_cod_data_source_block           FJI-H8
_cod_original_cell_volume        9017.4(4)
_cod_original_formula_sum        'C11.50 H7.50 Cu O5.50'
_cod_database_code               1548264
_shelxl_version_number           2013-2
_shelx_res_checksum              54412
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