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_2009474
_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         'C48 H42 P2 Fe 2+, 2I 1- , CH2 Cl2'
_chemical_formula_structural     '[C48H42P2Fe] 2+, 2[I] 1-, CH2Cl2 '
_chemical_formula_sum            'C49 H44 Cl2 Fe I2 P2'
_chemical_formula_weight         1075.5
_chemical_name_common
;1,1'-Ferrocenediylbis(methyltriphenylphosphonium iodide) dichloromethane
solvate (1/1)
;
_chemical_name_systematic
;
 1,1'-Ferrocenediylbis(methyltriphenylphosphonium iodide) dichloromethane
solvate (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.137(5)
_cell_angle_beta                 98.049(6)
_cell_angle_gamma                107.414(6)
_cell_formula_units_Z            2
_cell_length_a                   10.2799(8)
_cell_length_b                   13.0137(7)
_cell_length_c                   19.3758(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      15.0
_cell_volume                     2319.5(3)
_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  0.0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10084
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        'decay of 5% during data collection'
_diffrn_standards_interval_time  40
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.86
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.54
_exptl_crystal_description       orange
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.40
_refine_diff_density_min         -1.20
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment    'noref;  C-H riding 0.95 \%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         6530
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         <0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F) + 0.0005F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.046
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          6530
_reflns_number_total             10084
_reflns_observed_criterion       'I~net~ > 3.0\s(I~net~)'
_cod_data_source_file            mu1077.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 63 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 'Triclinic' changed to 'triclinic'
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) + 0.0005F^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) +
0.0005F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C49 H44 P2 Cl2 Fe I2 '
_cod_database_code               2009474