Palladium complexes with simple iminopyridines as catalysts for polyketone synthesis.
Rosar, V.; Dedeic, D.; Nobile, T.; Fini, F.; Balducci, G.; Alessio, E.; Carfagna, C.; Milani, B.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14609–14619; doi:10.1039/c6dt02992b

data_7040532
_publ_section_title
;
 Palladium complexes with simple iminopyridines as catalysts for
 polyketone synthesis.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14609
_journal_page_last               14619
_journal_paper_doi               10.1039/c6dt02992b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C13 H13 Cl N2 Pd, C H2 Cl2'
_chemical_formula_sum            'C14 H15 Cl3 N2 Pd'
_chemical_formula_weight         424.03
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-28 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.537(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.948(2)
_cell_length_b                   7.674(2)
_cell_length_c                   17.388(3)
_cell_measurement_reflns_used    22819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.951
_cell_measurement_theta_min      1.938
_cell_volume                     1583.9(6)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS - CCP4'
_computing_molecular_graphics    'Ortep3 for Windows'
_computing_publication_material  'private software'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Sir2014 (Burla, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.991
_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  0.0261
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28341
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.951
_diffrn_reflns_theta_min         1.938
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  1.250
_exptl_absorpt_correction_T_min  0.743
_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_density_diffrn    1.778
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-hexane/CH2Cl2'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.087(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0553P)^2^+1.6834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4762
_reflns_number_total             4766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02992b2.cif
_cod_data_source_block           dd10-06
_cod_depositor_comments
'Adding full bibliography for 7040532--7040535.cif.'
_cod_database_code               7040532
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.798
_shelx_res_checksum              99896