The effect of substituents on the P-P and PC bond properties in phosphanylphosphaalkenes.
Ziółkowska, Aleksandra; Błaszkiewicz, Wiktoria; Kruczyński, Tomasz; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8041–8044; doi:10.1039/d5dt00692a

data_7718565
_publ_section_title
;
 The effect of substituents on the P-P and P&#xe001;C bond properties in
 phosphanylphosphaalkenes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8041
_journal_page_last               8044
_journal_paper_doi               10.1039/d5dt00692a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C29 H38 N P2, C12 H30 Li O6'
_chemical_formula_sum            'C41 H68 Li N O6 P2'
_chemical_formula_weight         739.84
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2025-03-20 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                102.679(4)
_cell_angle_beta                 94.734(4)
_cell_angle_gamma                92.838(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1097(6)
_cell_length_b                   11.8221(6)
_cell_length_c                   20.0269(10)
_cell_measurement_reflns_used    18569
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      1.77
_cell_measurement_wavelength     0.71073
_cell_volume                     2551.2(2)
_computing_cell_refinement
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection
;
X-Area WinXpose 2.0.29.0 (STOE, 2023)
;
_computing_data_reduction
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area X-Red 2.3.1.0 (STOE, 2023)
;
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      ' 299 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22471
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.2
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_refine_diff_density_max         0.589
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     515
_refine_ls_number_reflns         11106
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+5.2750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2216
_reflns_Friedel_coverage         0
_reflns_number_gt                6480
_reflns_number_total             11106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00692a2.cif
_cod_data_source_block           za5_2025
_cod_depositor_comments
'Adding full bibliography for 7718563--7718565.cif.'
_cod_database_code               7718565
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              77744
_shelx_hkl_checksum              6523
_shelx_fab_checksum              66251