Syntheses and crystallographic studies of [Ir(η5-C5Me5)(L)(RF)I] (L = CO, PMe3; RF = CF2CF3, CF2CF2CF3, CF2C6F5, CF(CF3)2) complexes. Cone and solid angle steric parameters for perfluoroalkyl ligands
Hughes, Russell P.; Smith, Jeremy M.; Liable-Sands, Louise M.; Concolino, Thomas E.; Lam, Kin-Chung; Incarvito, Christopher; Rheingold, Arnold L.; Journal of the Chemical Society, Dalton Transactions  (2000) 873–; doi:10.1039/a907057e

data_7008926
_publ_section_title
;
 Syntheses and crystallographic studies of [Ir(\h5-C5Me5)(L)(RF)I]
 (L&#x2005;=&#x2005;CO, PMe3; RF&#x2005;=&#x2005;CF2CF3, CF2CF2CF3,
 CF2C6F5, CF(CF3)2) complexes. Cone and solid angle steric parameters
 for perfluoroalkyl ligands
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              873
_journal_paper_doi               10.1039/a907057e
_journal_year                    2000
_chemical_formula_sum            'C13 H15 F5 I Ir O'
_chemical_formula_weight         601.35
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.4750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5211(2)
_cell_length_b                   17.4802(5)
_cell_length_c                   12.5964(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     1645.49(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7178
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    10.034
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.965
_refine_diff_density_min         -2.251
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.349
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.529
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                3283
_reflns_number_total             3608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907057e.txt
_cod_data_source_block           rph105r
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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 
;
_cod_database_code               7008926