Nuclearity growth of new PdII complexes induced by the electronic effect of selenium-containing ligands
Cechin, Camila N.; Cabral, Bruno N.; Bublitz, Fabrício; Bortolotto, Tanize; da Silveira, Géssica D.; de Carvalho, Leandro M.; Cargnelutti, Roberta; Abram, Ulrich; Nakagaki, Shirley; Lang, Ernesto S.; Tirloni, Bárbara; New Journal of Chemistry 45 (2021) 19255–19263; doi:10.1039/D1NJ03710B

data_7060949
_publ_section_title
;
 Nuclearity growth of new PdII complexes induced by the electronic effect
 of selenium-containing ligands
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19255
_journal_page_last               19263
_journal_paper_doi               10.1039/D1NJ03710B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C32 H24 F14 N4 P2 Pd2 Se2'
_chemical_formula_weight         1163.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2020-11-17 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.122(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4295(8)
_cell_length_b                   14.9858(8)
_cell_length_c                   16.3738(10)
_cell_measurement_reflns_used    51136
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.77
_cell_volume                     3555.5(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Diamond (version 4.4.1)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51136
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.202
_diffrn_reflns_theta_min         2.489
_diffrn_source                   'microfocus X ray tube'
_exptl_absorpt_coefficient_mu    3.256
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.169
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7874
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+6.9902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7004
_reflns_number_total             7874
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03710b2.cif
_cod_data_source_block           CC54_b_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060949
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.245
_shelx_estimated_absorpt_t_max   0.562
_shelx_res_checksum              79862