Selective synthesis of (3-ferrocenylprop-2-en-1-yl)triphenylphosphonium iodide: crystal structure determination of two polymorphs.
Bouchene, Rafika; Daran, Jean Claude; Merazig, Hocine; Manoury, Eric; Bouacida, Sofiane; Acta crystallographica. Section C, Structural chemistry 73 (2017) 376–381; doi:10.1107/S2053229617004867

data_2311881
_publ_section_title
;
 Selective synthesis of (3-ferrocenylprop-2-en-1-yl)triphenylphosphonium
 iodide: crystal structure determination of two polymorphs.
;
_journal_coeditor_code           KU3195
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              376
_journal_page_last               381
_journal_paper_doi               10.1107/S2053229617004867
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Fe(C5 H5)(C26 H23 P)] , I'
_chemical_formula_moiety         'C31 H28 Fe P, I '
_chemical_formula_sum            'C31 H28 Fe I P'
_chemical_formula_weight         614.25
_chemical_name_systematic
;
(3-Ferrocenylprop-2-en-1-yl)triphenylphosphonium iodide
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.868(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1090(16)
_cell_length_b                   10.6299(15)
_cell_length_c                   25.148(4)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.54
_cell_volume                     2634.5(7)
_computing_cell_refinement
;
APEX2 (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
APEX2 (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia,1997), DIAMOND (Brandenburg & Berndt,
2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR-2002 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50617
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.823
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5396
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0151P)^2^+2.0496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                4161
_reflns_number_total             5396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3195sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        2634.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311881