Furnishing Amine-Functionalized Metal-Organic Frameworks with the β-Amidoketone Group by Postsynthetic Modification.
Gee, William J.; Cadman, Laura K.; Amer Hamzah, Harina; Mahon, Mary F.; Raithby, Paul R.; Burrows, Andrew D.; Inorganic chemistry 55 (2016) 10839–10842; doi:10.1021/acs.inorgchem.6b01917

data_4349125
_publ_section_title
;
 Furnishing Amine-Functionalized Metal-Organic Frameworks with the
 \b-Amidoketone Group by Postsynthetic Modification.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10839
_journal_page_last               10842
_journal_paper_doi               10.1021/acs.inorgchem.6b01917
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C36 H24 I6 N12 Zn3, C20 H11 N O'
_chemical_formula_sum            'C56 H60 Cl12 I6 N13 O9 Zn3'
_chemical_formula_weight         2442.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date
;
'Thu Aug 13 10:08:20 2015'
;
_audit_creation_method
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.0724(2)
_cell_length_b                   14.00074(9)
_cell_length_c                   44.7159(3)
_cell_measurement_reflns_used    58432
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      68.3500
_cell_measurement_theta_min      4.0110
_cell_volume                     17574.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2300
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            242464
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.127
_diffrn_reflns_theta_min         4.045
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    21.304
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       needle
_exptl_crystal_F_000             9368
_exptl_crystal_size_max          0.2534
_exptl_crystal_size_mid          0.1120
_exptl_crystal_size_min          0.0665
_refine_diff_density_max         1.482
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         17180
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+41.9585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13201
_reflns_number_total             17180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01917_si_002.cif
_cod_data_source_block           s15prr88_sq
_cod_database_code               4349125
_shelxl_version_number           2014-3
_platon_squeeze_void_probe_radius 1.20