Living Cyclocopolymerization through Alternating Insertion of Isocyanide and Allene via Controlling the Reactivity of the Propagation Species: Detailed Mechanistic Investigation.
Kanbayashi, Naoya; Okamura, Taka-Aki; Onitsuka, Kiyotaka; Journal of the American Chemical Society 141 (2019) 15307–15317; doi:10.1021/jacs.9b07431

data_4129011
_publ_section_title
;
 Living Cyclocopolymerization through Alternating Insertion of Isocyanide
 and Allene via Controlling the Reactivity of the Propagation Species:
 Detailed Mechanistic Investigation.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15307
_journal_page_last               15317
_journal_paper_doi               10.1021/jacs.9b07431
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C41 H39 Cl4 N O2 P2 Pt'
_chemical_formula_sum            'C41 H39 Cl4 N O2 P2 Pt'
_chemical_formula_weight         976.56
_chemical_name_systematic
;
[(dppp)Pt{CNC6H3(CH=C=CH2)COOMe}Me]Cl-CHCl3
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-02-18
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.353(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5872(3)
_cell_length_b                   13.3149(2)
_cell_length_c                   22.6201(4)
_cell_measurement_reflns_used    35995
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.79
_cell_volume                     3981.62(17)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2015)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2015)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41377
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         2.171
_diffrn_source
;
 MicroMax-007HF microfocus rotating anode X-ray generator
;
_exptl_absorpt_coefficient_mu    3.909
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.434
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+3.5158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8006
_reflns_number_total             9104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b07431_si_002.cif
_cod_data_source_block           '[(dppp)Pt{CNC6H3(CH=C=CH2)COOMe}Me]Cl-CHCl3'
_cod_original_cell_volume        3981.59(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4129011
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.509
_shelx_estimated_absorpt_t_max   0.859
_shelx_hkl_checksum              59519