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_7060953
_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         'C30 H24 F12 N6 O0 P2 Pd3 Se2'
_chemical_formula_sum            'C30 H24 F12 N6 O0 P2 Pd3 Se2'
_chemical_formula_weight         1235.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-08-26 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                72.297(4)
_cell_angle_beta                 70.672(3)
_cell_angle_gamma                67.031(4)
_cell_formula_units_Z            2
_cell_length_a                   12.8829(13)
_cell_length_b                   14.2924(15)
_cell_length_c                   16.5898(17)
_cell_measurement_reflns_used    9751
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.46
_cell_volume                     2599.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45149
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.225
_diffrn_reflns_theta_min         2.456
_exptl_absorpt_coefficient_mu    2.555
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (version 2014/5; Bruker, 2014) was used to perform the multi-scan
absorption correction.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
        It corresponds to aproximatelly ten tetrahydrofuran solvent
        molecules per unit cell.
;
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         11557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0215P)^2^+4.8208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9006
_reflns_number_total             11557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03710b2.cif
_cod_data_source_block           shelx
_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               7060953
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.428
_shelx_estimated_absorpt_t_max   0.629
_exptl_absorpt_special_details
;
 program platon squeeze was used to remove diffuse electron density
(solvent acessible void) in the unit cell. It corresponds to aproximatelly
 ten tetrahydrofuran solvent molecules per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              47094
_shelx_fab_checksum              81634