<i>trans</i>-Carbonyl(pentafluorophenyl-<i>C</i>)bis[(pentafluorophenyl)diphenylphosphine-<i>P</i>]iridium(I)
John Fawcett; Eric G. Hope; Lee A. Peck; Acta Crystallographica Section C 54 (1998) 1752–1753; doi:10.1107/S0108270198008063

data_2008001
_publ_section_title
<i>trans</i>-Carbonyl(pentafluorophenyl-<i>C</i>)bis[(pentafluorophenyl)diphenylphosphine-<i>P</i>]iridium(I)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1752
_journal_page_last               1753
_journal_paper_doi               10.1107/S0108270198008063
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ir (C6 F5) (C18 H10 F5 P)2 (C O)]'
_chemical_formula_moiety         'C43 H20 F15 Ir O P2'
_chemical_formula_structural     Ir(C6F5){PPh(C6F5)2}2(CO)
_chemical_formula_sum            'C43 H20 F15 Ir O P2'
_chemical_formula_weight         1091.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                72.610(10)
_cell_angle_beta                 79.830(10)
_cell_angle_gamma                77.16(2)
_cell_formula_units_Z            2
_cell_length_a                   11.695(2)
_cell_length_b                   11.910(3)
_cell_length_c                   15.535(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.26
_cell_measurement_theta_min      5.09
_cell_volume                     1999.1(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8709
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.525
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type
;
psi scan  (XEMP in SHELXTL/PC; Sheldrick, 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Irregular_block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.26
_refine_diff_density_max         '1.246; 0.95\%A from Ir'
_refine_diff_density_min         -0.698
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.976
_refine_ls_goodness_of_fit_obs   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_restrained_S_obs      0.987
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0530P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.084
_refine_ls_wR_factor_obs         0.078
_reflns_number_observed          6507
_reflns_number_total             7531
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            os1027.cif
_cod_data_source_block           lp9416
_cod_depositor_comments
;
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:

'_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:

'_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^)+(0.0530P)^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^)+(0.0530P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008001