Beyond transition block metals: exploring the reactivity of phosphine PTA and its oxide [PTA(O)] towards gallium(iii)
Guerriero, Antonella; Ienco, Andrea; Hicks, Thomas; Cilibrizzi, Agostino; RSC Advances 14 (2024) 21139–21150; doi:10.1039/D4RA02877E

data_7248979
_publ_section_title
;
 Beyond transition block metals: exploring the reactivity of phosphine PTA
 and its oxide [PTA(O)] towards gallium(iii)
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              21139
_journal_page_last               21150
_journal_paper_doi               10.1039/D4RA02877E
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C6 H13 N3 P, Cl4 Ga'
_chemical_formula_sum            'C6 H13 Cl4 Ga N3 P'
_chemical_formula_weight         369.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-19 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3420(9)
_cell_length_b                   8.2734(6)
_cell_length_c                   11.9648(8)
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.46
_cell_measurement_theta_min      3.31
_cell_volume                     1320.72(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16021
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.470
_diffrn_reflns_theta_min         4.965
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.235
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.4643
_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            white
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0315P)^2^+1.1295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1373
_reflns_number_total             1408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra02877e2.cif
_cod_data_source_block           shelx
_cod_database_code               7248979
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.5588
_shelx_estimated_absorpt_t_max   0.7536
_shelx_res_checksum              41482
_shelx_hkl_checksum              74119