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_7706146
_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         'C19 H15 Fe P3'
_chemical_formula_sum            'C19 H15 Fe P3'
_chemical_formula_weight         392.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 95.376(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6056(10)
_cell_length_b                   7.0005(6)
_cell_length_c                   21.4608(18)
_cell_measurement_reflns_used    2283
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      3.06
_cell_volume                     1735.9(3)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker APEX-II 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     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12095
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         1.762
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.864997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TwinABS-2016/2 - Bruker AXS scaling for twinned crystals-V.2012/1'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       prizm
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.830
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         12095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0623P)^2^+0.6978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10391
_reflns_number_total             12095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03281f1.cif
_cod_data_source_block           mil282t5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706146
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.451
_shelx_estimated_absorpt_t_max   0.880
_shelx_res_checksum              40090