Synthesis, characterization and determination of absolute structures of palladium complexes of novel chiral acyclic tellurated Schiff base ligands
Rajegowda, H. R.; Kumar, P. Raghavendra; Hosamani, Amar; Butcher, R. J.; New Journal of Chemistry 42 (2018) 6264–; doi:10.1039/C8NJ00727F

data_7057137
_publ_section_title
;
 Synthesis, characterization and determination of absolute structures of
 palladium complexes of novel chiral acyclic tellurated Schiff base
 ligands
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6264
_journal_paper_doi               10.1039/C8NJ00727F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C23 H22 Cl N O2 Pd Te'
_chemical_formula_weight         613.86
_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_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-15 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.836(3)
_cell_length_b                   16.505(3)
_cell_length_c                   20.607(4)
_cell_measurement_temperature    296(2)
_cell_volume                     4705.9(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_number            7587
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        64.558
_diffrn_reflns_theta_max         64.558
_diffrn_reflns_theta_min         4.690
_exptl_absorpt_coefficient_mu    17.137
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             2384
_refine_diff_density_max         2.685
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.289
_refine_ls_abs_structure_details
;
 Flack x determined using 1672 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7587
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0785
_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^)+(0.0908P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1952
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                5295
_reflns_number_total             7587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00727f2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7057136--7057137.cif.'
_cod_original_cell_volume        4705.8(16)
_cod_database_code               7057137
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              77871