Pd-Catalyzed CO/Vinyl Arene Copolymerization: when the Stereochemistry is Controlled by the Comonomer
Dall’Anese, Anna; Fiorindo, Mattia; Olivieri, Diego; Carfagna, Carla; Balducci, Gabriele; Alessio, Enzo; Durand, Jérôme; Milani, Barbara; Macromolecules 53 (2020) 7783–7794; doi:10.1021/acs.macromol.0c01461

data_1559042
_publ_section_title
;
 Pd-Catalyzed CO/Vinyl Arene Copolymerization: when the Stereochemistry is
 Controlled by the Comonomer
;
_journal_issue                   18
_journal_name_full               Macromolecules
_journal_page_first              7783
_journal_page_last               7794
_journal_paper_doi               10.1021/acs.macromol.0c01461
_journal_volume                  53
_journal_year                    2020
_chemical_formula_moiety         'C21 H17 Cl N2 Pd, C H2 Cl2'
_chemical_formula_sum            'C22 H19 Cl3 N2 Pd'
_chemical_formula_weight         524.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 103.795(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.747(5)
_cell_length_b                   8.750(5)
_cell_length_c                   20.833(3)
_cell_measurement_reflns_used    18516
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.222
_cell_measurement_theta_min      1.801
_cell_volume                     2079.6(15)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS - CCP4'
_computing_molecular_graphics
;
ShelXle (Hubschle et al. 2011)
Coot (Emsley et al., 2010) 
Ortep3 for Windows (Farrugia, 2012)
;
_computing_publication_material  'private software'
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'SHELXT (Sheldrick, 2015), Sir2014 (Burla, 2015)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type
;
Huber 4-circles Kappa Goniometer, Pilatus 2M detector
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.922
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29189
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         28.222
_diffrn_reflns_theta_min         1.801
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  1.154
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       rod
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.673
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+7.3040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4906
_reflns_number_total             4995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma0c01461_si_006.cif
_cod_data_source_block           mf20-05
_cod_depositor_comments
'Adding full bibliography for 1559040--1559045.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559042
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.838
_shelx_res_checksum              11409
_shelx_hkl_checksum              21697