μ-Oxido-bis[hydridotris(trimethylphosphane-κ<i>P</i>)iridium(III)](<i>Ir</i>—<i>Ir</i>) bis(tetrafluoridoborate) dihydrate
Merola, Joseph; Husebo, Trang Le; Acta Crystallographica Section E 70 (2014) m122–m123; doi:10.1107/S160053681400453X

data_2239194
_publ_section_title
;
 \m-Oxido-bis[hydridotris(trimethylphosphane-\k<i>P</i>)iridium(III)](<i>Ir</i>---<i>Ir</i>)
 bis(tetrafluoridoborate) dihydrate
;
_journal_coeditor_code           PK2518
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m122
_journal_page_last               m123
_journal_paper_doi               10.1107/S160053681400453X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ir2 H2 O (C3 H9 P)6] (B F4)2, 2H2 O'
_chemical_formula_moiety         'C18 H56 Ir2 O P6 2+, 2(B F4 -), 2(H2 O)'
_chemical_formula_sum            'C18 H60 B2 F8 Ir2 O3 P6'
_chemical_formula_weight         1068.50
_chemical_name_systematic
;
\m-Oxido-bis[hydridotris(trimethylphosphane-\
\k<i>P</i>)iridium(III)](<i>Ir</i>---<i>Ir</i>) bis(tetrafluoridoborate)
dihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2853 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                96.48(3)
_cell_angle_beta                 97.81(3)
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_cell_length_b                   9.6491(19)
_cell_length_c                   11.082(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     963.6(4)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4707
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0.010(10)
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.205
_exptl_absorpt_correction_T_max  0.420
_exptl_absorpt_correction_T_min  0.293
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.043
_refine_diff_density_min         -1.453
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4430
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+1.2979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                3949
_reflns_number_total             4430
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pk2518sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        963.6(3)
_cod_database_code               2239194
_cod_database_fobs_code          2239194