Racemic (α-Ferrocenylphenacyl)triphenylphosphonium Iodide
Ahmed, S. Z.; Glidewell, C.; Ferguson, G.; Acta Crystallographica Section C 52 (1996) 1634–1636; doi:10.1107/S0108270196003538

data_2005109
_publ_section_title
;
 Racemic (\a-Ferrocenylphenacyl)triphenylphosphonium Iodide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1634
_journal_page_last               1636
_journal_paper_doi               10.1107/S0108270196003538
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe (C5 H5) (C31 H25 O P)]I'
_chemical_formula_moiety         'C36 H30 Fe I O P '
_chemical_formula_structural
'[(C5 H5) Fe (C5 H4) C H (C O C6 H5) (P (C6 H5)3)]+, I-'
_chemical_formula_sum            'C36 H30 Fe I O P'
_chemical_formula_weight         692.32
_chemical_name_systematic
;
(\a-Ferrocenylphenacyl)triphenylphosphonium iodide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.949(2)
_cell_length_b                   17.907(2)
_cell_length_c                   19.662(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      14.35
_cell_measurement_theta_min      9.20
_cell_volume                     5967.5(13)
_computing_cell_refinement       'SET4 and CELDIM (Enraf Nonius, 1992)'
_computing_data_collection       'CAD-4-PC (Enraf Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, ORTEPII (Johnson, 1976), PLATON, PLUTON (Spek 1995b)'
_computing_publication_material
'NRCVAX94, SHELXL93  and WordPerfect macro PREPCIF'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'Patterson heavy-atom method and NRCVAX94'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.1989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6473
_diffrn_reflns_theta_max         26.9
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type
'empirical, 5 \y-scans at 4\% steps (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'triangular-shaped plate'
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.802
_refine_ls_goodness_of_fit_obs   1.151
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL defaults, C-H 0.93 to 0.98\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.802
_refine_ls_restrained_S_obs      1.151
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_obs          0.0552
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0371P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1132
_refine_ls_wR_factor_obs         0.0911
_reflns_number_observed          2270
_reflns_number_total             6473
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cf1086.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking atoms 'Cp1' and 'Cp2' as dummy atoms.

 Antanas Vaitkus,
 2017-02-19

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0371P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0371P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5967.7(13)
_cod_database_code               2005109