P<sup>+</sup> addition and transfer involving a tetraphosphenium ion.
Franz, Roman; Bartek, Máté; Bruhn, Clemens; Kelemen, Zsolt; Pietschnig, Rudolf; Chemical science 16 (2024) 139–146; doi:10.1039/d4sc06823h

data_1573272
_publ_section_title
;
 P<sup>+</sup> addition and transfer involving a tetraphosphenium ion.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              139
_journal_page_last               146
_journal_paper_doi               10.1039/d4sc06823h
_journal_volume                  16
_journal_year                    2024
_chemical_formula_sum            'C42 H58 Al2 Cl12 Fe P4'
_chemical_formula_weight         1221.97
_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-2017/1
_audit_update_record
;
2024-01-26 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                96.852(8)
_cell_angle_beta                 99.363(8)
_cell_angle_gamma                94.470(8)
_cell_formula_units_Z            2
_cell_length_a                   9.2572(9)
_cell_length_b                   16.6386(16)
_cell_length_c                   18.6790(18)
_cell_measurement_reflns_used    17095
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.42
_cell_measurement_theta_min      2.42
_cell_volume                     2804.5(5)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.83, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22080
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.545
_diffrn_reflns_theta_min         2.688
_diffrn_source                   Cu-Genix
_exptl_absorpt_coefficient_mu    9.032
_exptl_absorpt_correction_T_max  0.8583
_exptl_absorpt_correction_T_min  0.1281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.260
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.1378
_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^)+(0.1969P)^2^+51.8371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3601
_refine_ls_wR_factor_ref         0.4083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6460
_reflns_number_total             10357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06823h2.cif
_cod_data_source_block           sv0857
_cod_depositor_comments
'Adding full bibliography for 1573270--1573272.cif.'
_cod_database_code               1573272
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.144
_shelx_estimated_absorpt_t_max   0.840
_shelx_res_checksum              89338
_shelx_hkl_checksum              46314