Iridium(III) Complex Containing a Unique Bifurcated Hydrogen Bond Interaction Involving Ir-H...H(N)...F-B atoms. Crystal and Molecular Structure of [IrH(η1-SC5H4NH)(η2-SC5H4N)(PPh3)2](BF4).0.5C6H6
Sunghan Park; Alan J. Lough; Robert H. Morris; Inorganic Chemistry 35 (1996) 3001–3006; doi:10.1021/ic950438d

data_4323811
_publ_section_title
;
 Iridium(III) Complex Containing a Unique Bifurcated Hydrogen Bond
 Interaction Involving Ir-H...H(N)...F-B atoms. Crystal and Molecular
 Structure of [IrH(\h1-SC5H4NH)(\h2-SC5H4N)(PPh3)2](BF4).0.5C6H6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3001
_journal_page_last               3006
_journal_paper_doi               10.1021/ic950438d
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C49 H43 B F4 Ir N2 P2 S2'
_chemical_formula_weight         1064.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.723(3)
_cell_length_b                   10.4080(10)
_cell_length_c                   26.073(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4572.0(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.1268
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10290
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    3.134
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             2124
_refine_diff_density_max         1.472
_refine_diff_density_min         -.952
_refine_diff_density_rms         .165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.878
_refine_ls_goodness_of_fit_obs   1.043
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         9964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.878
_refine_ls_restrained_S_obs      1.043
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_obs          0.0468
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0503P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1156
_refine_ls_wR_factor_obs         0.1062
_reflns_number_observed          6153
_reflns_number_total             9964
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950438d.cif
_cod_data_source_block           s9567
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0503P)^2^+0.0000P] 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^)+( 0.0503P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4572.0(11)
_cod_original_formula_sum        'C49 H2 H41 B F4 Ir N2 P2 S2'
_cod_database_code               4323811