Shedding light on hidden reaction pathways in radical polymerization by a porous coordination network
Yasuhide Inokuma; Satoshi Nishiguchi; Koki Ikemoto; Makoto Fujita; Chem.Commun. 47 (2011) 12113–; doi:10.1039/c1cc15053g

data_7107015
_publ_section_title
;
 Shedding light on hidden reaction pathways in radical polymerization by a
 porous coordination network
;
_journal_name_full               Chem.Commun.
_journal_page_first              12113
_journal_paper_doi               10.1039/c1cc15053g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C36 H24 I6 N12 Zn3, C20 H14'
_chemical_formula_sum            'C56 H38 I6 N12 O0 Zn3'
_chemical_formula_weight         1836.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.574(3)
_cell_length_b                   13.8942(17)
_cell_length_c                   44.874(6)
_cell_measurement_temperature    90(2)
_cell_volume                     17192(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            171751
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    3.018
_exptl_absorpt_correction_T_max  0.7123
_exptl_absorpt_correction_T_min  0.5822
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7952
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         2.459
_refine_diff_density_min         -2.242
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.616
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         17586
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      0.614
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1247P)^2^+895.4056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2084
_reflns_number_gt                14315
_reflns_number_total             17586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15053g.txt
_cod_data_source_block           pbca
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7107015