C2H2 adsorption in three isostructural metal-organic frameworks: boosting C2H2 uptake by rational arrangement of nitrogen sites.
Song, Chengling; Jiao, Jingjing; Lin, Qiyi; Liu, Huimin; He, Yabing; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4563–4569; doi:10.1039/c5dt04943a

data_7038179
_publ_section_title
;
 C2H2 adsorption in three isostructural metal-organic frameworks: boosting
 C2H2 uptake by rational arrangement of nitrogen sites.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4563
_journal_page_last               4569
_journal_paper_doi               10.1039/c5dt04943a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C20 H10 Cu2 N2 O10'
_chemical_formula_weight         565.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-15 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     11524.2(5)
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_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX-II diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -48
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_exptl_absorpt_coefficient_mu    0.856
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_exptl_absorpt_correction_T_min  0.7654
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_exptl_crystal_colour            blue
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2538
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
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_refine_ls_extinction_coef       0.0026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         3249
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_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0962
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_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.1765P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2415
_refine_ls_wR_factor_ref         0.2567
_reflns_number_gt                2346
_reflns_number_total             3249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04943a2.cif
_cod_data_source_block           d
_cod_depositor_comments
'Adding full bibliography for 7038179--7038180.cif.'
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7038179
_diffrn_reflns_av_unetl/neti     0.0702