Structure of an iridium complex of 1,1'-bisdiphenylphosphinoferrocene
Bedford, R. B.; Chaloner, P. A.; Hitchcock, P. B.; Acta Crystallographica Section C 49 (1993) 1614–1616; doi:10.1107/S0108270193002288

data_2001378
_publ_section_title
;
 Structure of an iridium complex of 1,1'-bisdiphenylphosphinoferrocene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1614
_journal_page_last               1616
_journal_paper_doi               10.1107/S0108270193002288
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C42 H40 F6 Fe Ir P3'
_chemical_formula_weight         999.7
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
' As imbedded in the Enraf-Nonius MOLEN programs'
_cell_angle_alpha                90.
_cell_angle_beta                 91.74(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.222(8)
_cell_length_b                   22.620(10)
_cell_length_c                   18.138(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      9
_cell_measurement_theta_min      8
_cell_volume                     3782(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7220
_diffrn_reflns_theta_max         2-25
_diffrn_standards_decay_%        -1.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.0
_exptl_absorpt_correction_T_max  1.56
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   'refdelf using DIFABS (Walker and Stuart)'
_exptl_crystal_colour            'Deep red'
_exptl_crystal_density_diffrn    1.76
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         '-0.28 near Ir atom'
_refine_diff_density_min         '3.33 near Ir atom'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     478
_refine_ls_number_reflns         4633
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = \s^-2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          4633
_reflns_number_total             6792
_reflns_observed_criterion       |F^2^|>2\s(F^2^)
_cod_data_source_file            li1043.cif
_cod_data_source_block           li1043_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-26

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = \s^-2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = \s^-2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3781.9
_cod_original_formula_sum        'C42 H40 F6 Fe1 Ir1 P3'
_cod_database_code               2001378