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_4123444
_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         'C172.50 H115.50 O38 Zn8'
_chemical_formula_sum            'C172.5 H115.5 O38 Zn8'
_chemical_formula_weight         3319.11
_chemical_name_common            MOF-177-E
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   37.1842(8)
_cell_length_b                   37.1842(8)
_cell_length_c                   29.9546(7)
_cell_measurement_temperature    296(2)
_cell_volume                     35868.3(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      296(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
_diffrn_reflns_av_R_equivalents  0.2076
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            112022
_diffrn_reflns_theta_full        40.52
_diffrn_reflns_theta_max         40.52
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.8327
_exptl_absorpt_correction_T_min  0.7578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6778
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.531
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7512
_refine_ls_number_restraints     440
_refine_ls_restrained_S_all      1.498
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.1344
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.2000P)^2^+1.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3822
_refine_ls_wR_factor_ref         0.4024
_reflns_number_gt                4805
_reflns_number_total             7512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512311a_si_004.cif
_cod_data_source_block           MOF-177-E
_cod_depositor_comments
'Adding full bibliography for 4123443--4123455.cif.'
_cod_original_formula_sum        'C172.50 H115.50 O38 Zn8'
_cod_database_code               4123444