Dicarbonyl{[(<i>E</i>,<i>E</i>)-(2,3,4,5-η)-6-methoxy-6-oxo-2,4-hexadienyl]triphenylphosphonium}(triphenylphosphane-κ<i>P</i>)iron(1+) hexafluoridophosphate
Ma, Yuzhi; Lindeman, Sergey; Donaldson, William A.; IUCrData 3 (2018) x180902–; doi:10.1107/S2414314618009021

data_1549604
_publ_section_title
;
 Dicarbonyl{[(<i>E</i>,<i>E</i>)-(2,3,4,5-\h)-6-methoxy-6-oxo-2,4-hexadienyl]triphenylphosphonium}(triphenylphosphane-\k<i>P</i>)iron(1+)
 hexafluoridophosphate
;
_journal_coeditor_code           HB4240
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x180902
_journal_paper_doi               10.1107/S2414314618009021
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '[Fe (C25 H24 O2 P) (C18 H15 P) (C O)2] P F6'
_chemical_formula_moiety         'C45 H39 Fe O4 P2 +, F6 P -'
_chemical_formula_sum            'C45 H39 F6 Fe O4 P3'
_chemical_formula_weight         906.52
_chemical_name_systematic
;Dicarbonyl{[(<i>E</i>,<i>E</i>)-(2,3,4,5-\h)-6-methoxy-6-oxo-2,4-hexadienyl]triphenylphosphonium}(triphenylphosphane-\k<i>P</i>)iron(1+)
hexafluoridophosphate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.7826(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.10074(14)
_cell_length_b                   17.7897(3)
_cell_length_c                   24.9408(3)
_cell_measurement_reflns_used    37568
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.7698
_cell_measurement_theta_min      3.2910
_cell_volume                     4000.71(10)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            79564
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.844
_diffrn_reflns_theta_min         3.298
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.676
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         14181
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.8274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                11299
_reflns_number_total             14181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4240sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4000.72(10)
_cod_database_code               1549604
_cod_database_fobs_code 1549604