<i>cis</i>-Dicarbonyl-<i>cis</i>-dichlorido-<i>trans</i>-bis(triphenylphosphine-κ<i>P</i>)iridium(III) tetrafluoridoborate, formed by reaction of (cycloocta-1,5-diene)bis(triphenylphosphine)iridium tetrafluoridoborate with carbonyl fluoride in dichloromethane solution
Harding, Duncan A. J.; Hope, Eric G.; Solan, Gregory A.; Fawcett, John; Acta Crystallographica Section C 63 (2007) m321–m322; doi:10.1107/S0108270107025358

data_2016039
_publ_section_title
;<i>cis</i>-Dicarbonyl-<i>cis</i>-dichlorido-<i>trans</i>-bis(triphenylphosphine-\k<i>P</i>)iridium(III)
 tetrafluoridoborate, formed by reaction of
 (cycloocta-1,5-diene)bis(triphenylphosphine)iridium tetrafluoridoborate with
 carbonyl fluoride in dichloromethane solution
;
_journal_coeditor_code           GD3114
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m321
_journal_page_last               m322
_journal_paper_doi               10.1107/S0108270107025358
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ir Cl2 (C18 H15 P)2 (C O)2] B F4'
_chemical_formula_moiety         'C38 H30 Cl2 Ir O2 P2 +, B F4 -'
_chemical_formula_sum            'C38 H30 B Cl2 F4 Ir O2 P2'
_chemical_formula_weight         930.47
_chemical_name_systematic
;
cis-Dicarbonyl-cis-dichlorido-trans-bis(triphenylphosphine-\kP)iridium(III)
tetrafluoroborate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2488(5)
_cell_length_b                   14.6091(7)
_cell_length_c                   10.6711(5)
_cell_measurement_reflns_used    8607
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.29
_cell_volume                     1753.63(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL-97, PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15288
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.107
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.502
_refine_ls_abs_structure_details 'Flack (1983), 1721 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.015(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0205P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                3873
_reflns_number_total             4021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3114.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_database_code               2016039
_cod_database_fobs_code          2016039