Protected N-heterocyclic carbenes as latent pre-catalysts for the polymerization of ε-caprolactone
Naumann, Stefan; Schmidt, Friedrich Georg; Frey, Wolfgang; Buchmeiser, Michael R.; Polymer Chemistry 4 (2013) 4172–; doi:10.1039/c3py00548h

data_1514882
_publ_section_title
;
 Protected N-heterocyclic carbenes as latent pre-catalysts for the
 polymerization of \e-caprolactone
;
_journal_issue                   15
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4172
_journal_paper_doi               10.1039/c3py00548h
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C25 H34 Cl2 N2 O Zn, 0.5(c4 H8 O)'
_chemical_formula_sum            'C27 H38 Cl2 N2 O1.5 Zn'
_chemical_formula_weight         550.86
_chemical_name_systematic        5s-Mes-ZnCl2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 96.899(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.535(4)
_cell_length_b                   11.9480(14)
_cell_length_c                   15.3350(17)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      1.84
_cell_volume                     5372.3(11)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19082
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_correction_T_min  0.8765
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                3377
_reflns_number_total             5360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3py00548h.txt
_cod_data_source_block           buch36
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C27 H38 Cl2 N2 O1.50 Zn'
_cod_database_code               1514882