Electron-Rich Metal Cations Enable Synthesis of High Molecular Weight, Linear Functional Polyethylenes.
Zhang, Wei; Waddell, Peter M.; Tiedemann, Margaret A.; Padilla, Christian E.; Mei, Jiajun; Chen, Liye; Carrow, Brad P.; Journal of the American Chemical Society 140 (2018) 8841–8850; doi:10.1021/jacs.8b04712

data_4132539
_publ_section_title
;
 Electron-Rich Metal Cations Enable Synthesis of High Molecular Weight,
 Linear Functional Polyethylenes.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8841
_journal_page_last               8850
_journal_paper_doi               10.1021/jacs.8b04712
_journal_volume                  140
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C29 H39 Cl O3 P2 Pd'
_chemical_formula_sum            'C29 H39 Cl O3 P2 Pd'
_chemical_formula_weight         639.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-03-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2642(3)
_cell_length_b                   15.4645(5)
_cell_length_c                   18.4446(7)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      36.44
_cell_measurement_theta_min      2.97
_cell_volume                     2927.72(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9908
_diffrn_measured_fraction_theta_max 0.9534
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31331
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         36.44
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0499 before and 0.0439 after correction.
The Ratio of minimum to maximum transmission is 0.9143.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.4506
_exptl_crystal_description       shard
_exptl_crystal_F_000             1317.9214
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.1039
_refine_diff_density_min         -0.9703
_refine_diff_density_rms         0.1100
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.011(16)
_refine_ls_d_res_high            0.5983
_refine_ls_d_res_low             8.9690
_refine_ls_goodness_of_fit_ref   1.0310
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     333
_refine_ls_number_reflns         13639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0310
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+1.3656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0741
_reflns_Friedel_coverage         0.912
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              25
_reflns_limit_k_min              -25
_reflns_limit_l_max              30
_reflns_limit_l_min              -30
_reflns_number_gt                12679
_reflns_number_total             13639
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja8b04712_si_002.cif
_cod_data_source_block           mo_WZ5_0m
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               4132539
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C24(H24), C26(H26), C18(H18), C25(H25), C27(H27), C11(H11),
 C13(H13), C19(H19), C12(H12), C20(H20), C17(H17)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C22(H22a,H22b,H22c), C7(H7a,H7b,H7c), C3(H3a,H3b,H3c),
 C9(H9a,H9b,H9c), C29(H29a,H29b,H29c), C5(H5a,H5b,H5c), C8(H8a,H8b,H8c), C4(H4a,
 H4b,H4c)
;