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_4349123
_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         'C6.76 H2.34 N O2.84 Zn0.5'
_chemical_formula_sum            'C7.93 H8.93 N1.25 O3.09 Zn0.5'
_chemical_formula_weight         203.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date
;
'Wed Jun 03 09:45:09 2015'
;
_audit_creation_method
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.729(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.299(2)
_cell_length_b                   16.325(2)
_cell_length_c                   9.5574(7)
_cell_measurement_reflns_used    1718
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.1890
_cell_measurement_theta_min      4.1140
_cell_volume                     2192.0(4)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4810
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.669
_diffrn_reflns_theta_min         3.827
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.2104
_exptl_crystal_size_mid          0.1323
_exptl_crystal_size_min          0.0982
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2125
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1405P)^2^+5.5518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1817
_reflns_number_total             2125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01917_si_002.cif
_cod_data_source_block           e15prr27
_cod_original_cell_volume        2191.9(5)
_cod_original_formula_sum        'C7.93 H8.93 N1.25 O3.09 Zn0.50'
_cod_database_code               4349123
_shelxl_version_number           2014-3