Toward Ultimate Control of Radical Polymerization: Functionalized Metal‒Organic Frameworks as a Robust Environment for Metal-Catalyzed Polymerizations
Lee, Hui-Chun; Hwang, Jongkook; Schilde, Uwe; Antonietti, Markus; Matyjaszewski, Krzysztof; Schmidt, Bernhard V. K. J.; Chemistry of Materials 30 (2018) 2983–; doi:10.1021/acs.chemmater.8b00546

data_4003354
_publ_section_title
;
 Toward Ultimate Control of Radical Polymerization: Functionalized
 Metal--Organic Frameworks as a Robust Environment for Metal-Catalyzed
 Polymerizations
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2983
_journal_paper_doi               10.1021/acs.chemmater.8b00546
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'C4.25 H6 N0.75 O1.5 Zn0.25'
_chemical_formula_weight         107.94
_chemical_name_systematic
;
 catena-[bis(\m~4~-1,4-benzene-dicarboxylato)-(\m~2~-1,4-
 diazabicyclo[2.2.2]octane)-di-zinc] dimethylformamide clathrate
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            24
_cell_length_a                   21.5725(5)
_cell_length_b                   21.5725(5)
_cell_length_c                   9.6834(3)
_cell_measurement_reflns_used    58942
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.83
_cell_volume                     3902.65(18)
_computing_cell_refinement       'X-AREA (Stoe, 2015)'
_computing_data_collection       'X-AREA (Stoe, 2015)'
_computing_data_reduction        'X-RED (Stoe, 2015)'
_computing_publication_material
; 
 SHELXL-2014/7 (Sheldrick, 2014)
 Diamond (Blankenburg, 2017)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector                 'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
; 
 2373 frames, exposure time = 15 s per frame,
 detector distance = 60 mm, \D\w = 0.5 \%
;
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.3 mm diameter'
_diffrn_radiation_monochromator  'graded multilayer mirror'
_diffrn_radiation_source         'Genix Microfocus'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            64193
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.369
_diffrn_source_current           1.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.8405
_exptl_absorpt_correction_T_min  0.8395
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED (Stoe, 2015)'
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0513P)^2^+0.4705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                1269
_reflns_number_total             1383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b00546_si_002.cif
_cod_data_source_block           2c
_cod_original_cell_volume        3902.6(2)
_cod_original_formula_sum        'C4.25 H6 N0.75 O1.50 Zn0.25'
_cod_database_code               4003354
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              94594
_shelx_hkl_checksum              3513