Introduction of functionality, selection of topology, and enhancement of gas adsorption in multivariate metal-organic framework-177.
Zhang, Yue-Biao; Furukawa, Hiroyasu; Ko, Nakeun; Nie, Weixuan; Park, Hye Jeong; Okajima, Satoshi; Cordova, Kyle E.; Deng, Hexiang; Kim, Jaheon; Yaghi, Omar M.; Journal of the American Chemical Society 137 (2015) 2641–2650; doi:10.1021/ja512311a

data_4123448
_publ_section_title
;
 Introduction of functionality, selection of topology, and enhancement of
 gas adsorption in multivariate metal-organic framework-177.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2641
_journal_page_last               2650
_journal_paper_doi               10.1021/ja512311a
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C121 H64.08 N4 O26 Zn8'
_chemical_formula_sum            'C121 H64.15 N4 O26 Zn8'
_chemical_formula_weight         2513.03
_chemical_name_common            MOF-177-K
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   37.090(4)
_cell_length_b                   37.090(4)
_cell_length_c                   29.987(4)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.37
_cell_measurement_theta_min      2.75
_cell_volume                     35725(7)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         30.92
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.782
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_exptl_absorpt_correction_T_min  0.8285
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_reflns         3710
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_refine_ls_restrained_S_all      1.477
_refine_ls_R_factor_all          0.1319
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3316
_refine_ls_wR_factor_ref         0.3489
_reflns_number_gt                2864
_reflns_number_total             3710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512311a_si_010.cif
_cod_data_source_block           MOF-177-K
_cod_depositor_comments
'Adding full bibliography for 4123443--4123455.cif.'
_cod_database_code               4123448