Pd(ii) complexes with amide-based macrocycles: syntheses, properties and applications in cross-coupling reactions
Kumar, Sushil; Jha, Rajeev Ranjan; Yadav, Sunil; Gupta, Rajeev; New J. Chem. 39 (2015) 2042–; doi:10.1039/C4NJ01300J

data_7054627
_publ_section_title
;
 Pd(ii) complexes with amide-based macrocycles: syntheses, properties and
 applications in cross-coupling reactions
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2042
_journal_paper_doi               10.1039/C4NJ01300J
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C15 H18 Cl2 N4 O2 Pd'
_chemical_formula_weight         463.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-10-16 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                104.009(3)
_cell_angle_beta                 99.865(2)
_cell_angle_gamma                110.767(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8262(3)
_cell_length_b                   9.8965(3)
_cell_length_c                   9.9887(3)
_cell_measurement_temperature    293(2)
_cell_volume                     845.09(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12741
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         5.02
_exptl_absorpt_coefficient_mu    11.914
_exptl_absorpt_correction_T_max  0.7164
_exptl_absorpt_correction_T_min  0.0752
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.033
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                2963
_reflns_number_total             3044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01300j2.cif
_cod_data_source_block           sk-2
_cod_depositor_comments
'Adding full bibliography for 7054627--7054630.cif.'
_cod_original_cell_volume        845.08(4)
_cod_database_code               7054627