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_7060950
_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_moiety         'C56 H60 F12 N4 P2 Pd3 Se4, 2C2H3N'
_chemical_formula_sum            'C60 H66 F12 N6 P2 Pd3 Se4'
_chemical_formula_weight         1796.16
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_update_record
;
2021-08-25 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.411(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4503(7)
_cell_length_b                   15.3071(10)
_cell_length_c                   34.150(2)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.19
_cell_volume                     6508.1(7)
_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      103.(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       '0.5 \% \w & \f scans'
_diffrn_radiation_monochromator
'Incoatec Montel two dimensional X ray optics'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            70138
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'microfocus X ray tube'
_diffrn_source_type              'Incoatex I\mS High Brilliance'
_exptl_absorpt_coefficient_mu    3.184
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.63
_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    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         11119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+20.8617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                8019
_reflns_number_total             11119
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03710b2.cif
_cod_data_source_block           CC57
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7060950
_shelx_res_checksum              26083