Ferrocenyl-derived electrophilic phosphonium cations (EPCs) as Lewis acid catalysts.
Mallov, Ian; Stephan, Douglas W.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5568–5574; doi:10.1039/c6dt00105j

data_7038428
_publ_section_title
;
 Ferrocenyl-derived electrophilic phosphonium cations (EPCs) as Lewis acid
 catalysts.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5568
_journal_page_last               5574
_journal_paper_doi               10.1039/c6dt00105j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C17 H16 Fe P, B C24 F20, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C41.5 H17 B Cl F20 Fe P'
_chemical_formula_weight         1028.66
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2015-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-04 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                92.820(11)
_cell_angle_beta                 95.745(9)
_cell_angle_gamma                110.566(8)
_cell_formula_units_Z            2
_cell_length_a                   9.2968(19)
_cell_length_b                   12.614(3)
_cell_length_c                   17.635(4)
_cell_measurement_reflns_used    1932
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.36
_cell_volume                     1918.6(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.05
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Bruker AXS'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1505
_diffrn_reflns_av_unetI/netI     0.2149
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32873
_diffrn_reflns_theta_full        24.9984
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0811 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.8973.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.7805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1020.1160
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.0235
_refine_diff_density_min         -1.0528
_refine_diff_density_rms         0.2429
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             17.4743
_refine_ls_goodness_of_fit_ref   0.9571
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     601
_refine_ls_number_reflns         6734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9571
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.9393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3711
_reflns_number_total             6734
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6dt00105j2.cif
_cod_data_source_block           im035_0m
_cod_depositor_comments
'Adding full bibliography for 7038425--7038428.cif.'
_cod_original_cell_volume        1918.5(7)
_cod_database_code               7038428
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl2(0.5) Cl1(0.5) C100(0.5) H10a(0.5) H10b(0.5)
3.a Free rotating group:
 Cl2(Cl1,C100)
3.b Ternary CH refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C41(H41), C44(H44)
3.c Secondary CH2 refined with riding coordinates:
 C100(H10a,H10b)
3.d Aromatic/amide H refined with riding coordinates:
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
3.e Idealised Me refined as rotating group:
 C40(H40a,H40b,H40c)
;
_olex2_submission_special_instructions 'No special instructions were received'