Crystal structure of di-μ-chlorido-bis[dichloridobis(methanol-κ<i>O</i>)iridium(III)] dihydrate: a surprisingly simple chloridoiridium(III) dinuclear complex with methanol ligands
Merola, Joseph S.; Slebodnick, Carla; Houser, Christopher; Acta Crystallographica Section E 71 (2015) 528–530; doi:10.1107/S2056989015006672

data_2240683
_publ_section_title
;
 Crystal structure of
 di-\m-chlorido-bis[dichloridobis(methanol-\k<i>O</i>)iridium(III)]
 dihydrate: a surprisingly simple chloridoiridium(III) dinuclear complex
 with methanol ligands
;
_journal_coeditor_code           LH5757
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              528
_journal_page_last               530
_journal_paper_doi               10.1107/S2056989015006672
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ir2 Cl6 (C H4 O)4], 2H2 O'
_chemical_formula_moiety         'C4 H16 Cl6 Ir2 O4, 2(H2 O)'
_chemical_formula_sum            'C4 H20 Cl6 Ir2 O6'
_chemical_formula_weight         761.36
_chemical_name_systematic
;
Di-\m-chlorido-bis[dichloridobis(methanol-\k<i>O</i>)iridium(III)] 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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                73.597(6)
_cell_angle_beta                 75.596(5)
_cell_angle_gamma                89.404(5)
_cell_formula_units_Z            1
_cell_length_a                   7.1445(4)
_cell_length_b                   7.4876(5)
_cell_length_c                   8.6362(7)
_cell_measurement_reflns_used    3445
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.0970
_cell_measurement_theta_min      4.0330
_cell_volume                     428.37(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.0122
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.201
_diffrn_reflns_theta_min         3.963
_exptl_absorpt_coefficient_mu    16.463
_exptl_absorpt_correction_T_max  0.342
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    2.951
_exptl_crystal_description       prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.1382
_exptl_crystal_size_mid          0.1105
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.941
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2817
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                2575
_reflns_number_total             2817
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5757sup1.cf
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         380.68
_cod_original_formula_moiety         'C2 H8 Cl3 Ir1 O2, (H2 O)'
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'C2 H10 Cl3 Ir1 O3'
_cod_database_code               2240683
_cod_database_fobs_code          2240683
_shelx_hkl_checksum              16353
_shelx_res_checksum              23017