Synthesis, structure, and electrochemical properties of 4,5-diaryl-1,2,3-triphosphaferrocenes and the first example of multi(phosphaferrocene).
Petrov, Andrey V.; Zagidullin, Almaz A.; Bezkishko, Ilya A.; Khrizanforov, Mikhail N.; Kholin, Kirill V.; Gerasimova, Tatiana P.; Ivshin, Kamil A.; Shekurov, Ruslan P.; Katsyuba, Sergey A.; Kataeva, Olga N.; Budnikova, Yulia H.; Miluykov, Vasili A.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17252–17262; doi:10.1039/d0dt03281f

data_7706145
_publ_section_title
;
 Synthesis, structure, and electrochemical properties of
 4,5-diaryl-1,2,3-triphosphaferrocenes and the first example of
 multi(phosphaferrocene).
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17252
_journal_page_last               17262
_journal_paper_doi               10.1039/d0dt03281f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C32 H24 Fe2 P6, C7 H8'
_chemical_formula_sum            'C39 H32 Fe2 P6'
_chemical_formula_weight         798.16
_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
;
2020-09-15 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.265(3)
_cell_angle_beta                 91.214(2)
_cell_angle_gamma                112.200(6)
_cell_formula_units_Z            1
_cell_length_a                   7.5494(3)
_cell_length_b                   9.9887(3)
_cell_length_c                   12.8842(5)
_cell_measurement_reflns_used    3794
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.21
_cell_volume                     895.79(7)
_computing_cell_refinement       'APEX3 v2018.1-0'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_molecular_graphics    'Mercury CSD 4.1.0'
_computing_publication_material  'enCIFer Version 1.7.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker APEX DUO CCD'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7655
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.246
_diffrn_reflns_theta_min         1.587
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_process_details   'Twinabs V.2012/1'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       prizm
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         7655
_refine_ls_number_restraints     320
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0789P)^2^+0.7736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6440
_reflns_number_total             7655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03281f1.cif
_cod_data_source_block           mil304t52
_cod_database_code               7706145
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.771
_shelx_estimated_absorpt_t_max   0.846
_exptl_absorpt_special_details
'TWINABS-2012/1 (Bruker,2012) was used for absorption correction. Final HKLF 4 output contains 40799 reflections, Rint = 0.0506 (19128 with I > 3sig(I), Rint = 0.0398). component ratio 78:22'
_shelx_res_checksum              46904