A porous metal‒organic framework with an elongated anthracene derivative exhibiting a high working capacity for the storage of methane
Wen, Hui-Min; Li, Bin; Yuan, Daqiang; Wang, Hailong; Yildirim, Taner; Zhou, Wei; Chen, Banglin; Journal of Materials Chemistry A 2 (2014) 11516–; doi:10.1039/c4ta01860e

data_7235765
_publ_section_title
;
 A porous metal--organic framework with an elongated anthracene derivative
 exhibiting a high working capacity for the storage of methane
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              11516
_journal_paper_doi               10.1039/c4ta01860e
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C48 H24 Cu3 O15'
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_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
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_diffrn_detector_area_resol_mean 10.5594
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_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0183
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_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            9916
_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         73.481
_diffrn_reflns_theta_min         4.711
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  1.00000
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
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_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.946
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_refine_diff_density_rms         0.096
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     875
_refine_ls_restrained_S_all      1.175
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2991
_refine_ls_wR_factor_ref         0.3276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1985
_reflns_number_total             3300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ta01860e2.cif
_cod_data_source_block           I
_cod_original_cell_volume        13726.8(13)
_cod_database_code               7235765
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.897
_shelxl_version_number           2014-3