C‒H^{···^}I^{-^} interactions in ferrocene derivatives: structures of (Ferrocenylmethyl)triphenylphosphonium iodide and 1,1'-ferrocenediylbis(methyltriphenylphosphonium iodide) dichloromethane solvate (1/1)
Glidewell, Christopher; Zakaria, Choudhury M.; Ferguson, George; Gallagher, John F.; Acta Crystallographica Section C 50 (1994) 233–238; doi:10.1107/S0108270193007929

data_2009473
_publ_section_title
;
 C--H^{&#x00B7;&#x00B7;&#x00B7;^}I^{-^} interactions in ferrocene
 derivatives: structures of (Ferrocenylmethyl)triphenylphosphonium
 iodide and 1,1'-ferrocenediylbis(methyltriphenylphosphonium iodide)
 dichloromethane solvate (1/1)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              233
_journal_page_last               238
_journal_paper_doi               10.1107/S0108270193007929
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C29 H26 P Fe 1+, I 1- '
_chemical_formula_structural     '[C29H26PFe] 1+, [I] 1- '
_chemical_formula_sum            'C29 H26 Fe I P'
_chemical_formula_weight         588.24
_chemical_name_common
'(ferrocenylmethyl)triphenylphosphonium iodide'
_chemical_name_systematic
;
 (ferrocenylmethyl)triphenylphosphonium iodide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.039(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.9907(11)
_cell_length_b                   15.3069(10)
_cell_length_c                   17.0651(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      16.25
_cell_volume                     5022.2(5)
_computing_cell_refinement       'Enraf Nonius CAD-4 software'
_computing_data_collection       'Enraf Nonius CAD-4 software'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX, ORTEPII and PLUTON'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7512
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        'decay of 2% during data collection'
_diffrn_standards_interval_time  40
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.89
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       65E2(5)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.41
_refine_ls_hydrogen_treatment    'refU;  C-H riding 0.95 \%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5354
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_obs          0.023
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F) + 0.0003F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.036
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          5354
_reflns_number_total             7296
_reflns_observed_criterion       'I~net~ > 3.0\s(I~net~)'
_cod_data_source_file            mu1077.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 33 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F) + 0.0003F^2^)' 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^(F) +
0.0003F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5022.1(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C29 H26 P Fe I '
_cod_database_code               2009473