Activation of Pd-precatalysts by organic compounds for vinyl-addition polymerization of a norbornene derivative.
Karpov, Gleb O.; Ren, Xiang-Kui; Melnikova, Elizaveta K.; Bermeshev, Maxim V.; Chemical communications (Cambridge, England) 57 (2021) 4255–4258; doi:10.1039/d1cc00546d

data_7128061
_publ_section_title
;
 Activation of Pd-precatalysts by organic compounds for vinyl-addition
 polymerization of a norbornene derivative.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4255
_journal_page_last               4258
_journal_paper_doi               10.1039/d1cc00546d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C43 H34 F3 I P2 Pd'
_chemical_formula_sum            'C43 H34 F3 I P2 Pd'
_chemical_formula_weight         902.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-05 deposited with the CCDC.	2021-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.6700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1867(15)
_cell_length_b                   13.4727(8)
_cell_length_c                   11.4702(7)
_cell_measurement_reflns_used    3027
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.34
_cell_volume                     3617.1(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23605
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_min         1.744
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0736 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.8815.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         5526
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0332P)^2^+1.3187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4028
_reflns_number_total             5526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00546d2.cif
_cod_data_source_block           KGO-641
_cod_depositor_comments          'Adding full bibliography for 7128061.cif.'
_cod_database_code               7128061
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
F3 \\sim F1 \\sim F2 \\sim F3 \\sim F1 \\sim F2: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F1) = Uanis(F1)
3. Others
 Fixed Sof: F3(0.5) F2(0.5) F1(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C17(H17), C2(H2), C19(H19), C7(H7), C13(H13), C16(H16), C23(H23),
 C11(H11), C14(H14), C10(H10), C15(H15), C20(H20), C9(H9), C8(H8), C22(H22),
 C21(H21)
;
_shelx_res_checksum              63426
_olex2_submission_special_instructions 'No special instructions were received'