Chlorido[1-diphenylphosphanyl-3-(phenylsulfanyl)propane-κ^2^<i>P</i>,<i>S</i>](η^5^-pentamethylcyclopentadienyl)iridium(III) chloride monohydrate
Ludwig, Gerd; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Steinborn, Dirk; Acta Crystallographica Section E 68 (2012) m858–; doi:10.1107/S1600536812021964

data_2235167
_publ_section_title
;
 Chlorido[1-diphenylphosphanyl-3-(phenylsulfanyl)propane-\k^2^<i>P</i>,<i>S</i>](\h^5^-pentamethylcyclopentadienyl)iridium(III)
 chloride monohydrate
;
_journal_coeditor_code           NC2278
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m858
_journal_paper_doi               10.1107/S1600536812021964
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ir (C10 H15) Cl (C21 H21 P S)] Cl, H2 O'
_chemical_formula_moiety         'C31 H36 Cl Ir P S +, Cl -, H2 O'
_chemical_formula_sum            'C31 H38 Cl2 Ir O P S'
_chemical_formula_weight         752.74
_chemical_name_systematic
;
Chlorido[1-diphenylphosphanyl-3-(phenylsulfanyl)propane-
\k^2^<i>P</i>,<i>S</i>](\h^5^-pentamethylcyclopentadienyl)iridium(III)
chloride monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.000(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0720(3)
_cell_length_b                   8.9617(2)
_cell_length_c                   30.6266(7)
_cell_measurement_reflns_used    14059
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.1151
_cell_measurement_theta_min      2.9362
_cell_volume                     2992.72(13)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       '\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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27405
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.683
_refine_diff_density_min         -1.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+29.4455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                5098
_reflns_number_total             5513
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2278.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235167
_cod_database_fobs_code          2235167