The correct assignment of stereochemistry in di-μ-dichlorido-bis{bis[2-(5-benzylsulfonyl)-3-fluoro-2-(pyridin-2-yl)phenyl-κ^2^<i>N</i>,<i>C</i>^1^]iridium(III)} toluene monosolvate
Mesto, Ernesto; Scordari, Fernando; Lacalamita, Maria; De Cola, Luisa; Ragni, Roberta; Farinola, Gianluca Maria; Acta Crystallographica Section C 69 (2013) 480–482; doi:10.1107/S010827011300663X

data_2018950
_publ_section_title
;
 The correct assignment of stereochemistry in
 di-\m-dichlorido-bis{bis[2-(5-benzylsulfonyl)-3-fluoro-2-(pyridin-2-yl)phenyl-\k^2^<i>N</i>,<i>C</i>^1^]iridium(III)}
 toluene monosolvate
;
_journal_coeditor_code           FA3306
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              480
_journal_page_last               482
_journal_paper_doi               10.1107/S010827011300663X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ir2 (C18 H13 F N O2 S)4 Cl2] , C7 H8'
_chemical_formula_moiety         'C72 H52 Cl2 F4 Ir2 N4 O8 S4, C7 H8'
_chemical_formula_sum            'C79 H60 Cl2 F4 Ir2 N4 O8 S4'
_chemical_formula_weight         1852.97
_chemical_name_systematic
'Di-\m-dichlorido-bis{bis[2-(5-benzylsulfonyl)-3-fluoro-2-(pyridin-2-yl)phenyl-\k^2^<i>N</i>,<i>C</i>^1^]iridium(III)} toluene monosolvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.772(2)
_cell_angle_beta                 78.954(2)
_cell_angle_gamma                74.262(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5049(4)
_cell_length_b                   14.3144(5)
_cell_length_c                   19.6770(6)
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    293
_cell_measurement_theta_max      34
_cell_measurement_theta_min      2
_cell_volume                     3588.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            49952
_diffrn_reflns_theta_full        25.920
_diffrn_reflns_theta_max         26.449
_diffrn_reflns_theta_min         1.480
_exptl_absorpt_coefficient_mu    3.966
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.745
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
;
_refine_diff_density_max         2.01
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1381
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         8337
_refine_ls_number_restraints     440
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.0017808
_refine_ls_shift/su_mean         0.0000152
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
{Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] =
1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)], where A~i~ are the
Chebychev coefficients listed below and x = F~calc~/F~max~. Method = robust
weighting (Prince, 1982), W = [weight] * [1-(\DF/6\sF)^2^]^2^, where A~i~ are:
0.945 1.14 0.666 0.399 0.113}
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0653
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0426
_reflns_number_gt                9065
_reflns_number_total             14669
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3306.cif
_cod_data_source_block           I
_cod_database_code               2018950
_cod_database_fobs_code          2018950