[(<i>R</i>,<i>R</i>)-2-Amino-1-(<i>p</i>-tolylsulfonylamido)cyclohexane-κ^2^<i>N</i>,<i>N</i>']chloro(η^5^-pentamethylcyclopentadienyl)iridium(III) chloroform solvate
Canivet, Jérôme; Therrien, Bruno; Süss-Fink, Georg; Acta Crystallographica Section E 62 (2006) m2435–m2436; doi:10.1107/S1600536806034842

data_2210575
_publ_section_title
;[(<i>R</i>,<i>R</i>)-2-Amino-1-(<i>p</i>-tolylsulfonylamido)cyclohexane-\k^2^<i>N</i>,<i>N</i>']chloro(\h^5^-pentamethylcyclopentadienyl)iridium(III)
 chloroform solvate
;
_journal_coeditor_code           DN2059
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2435
_journal_page_last               m2436
_journal_paper_doi               10.1107/S1600536806034842
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ir (C13 H19 N2 O2 S) (C10 H15 ) Cl], C H Cl3'
_chemical_formula_moiety         'C23 H34 Cl Ir N2 O2 S, C H Cl3'
_chemical_formula_sum            'C24 H35 Cl4 Ir N2 O2 S'
_chemical_formula_weight         749.60
_chemical_name_systematic
;
[(R,R)-2-Amino-1-(p-tolylsulfonylamido)cyclohexane-\k^2^N,N']chloro(\h^5^-
pentamethylcyclopentadienyl)iridium(III) chloroform solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4012(5)
_cell_length_b                   12.8491(7)
_cell_length_c                   23.7478(17)
_cell_measurement_reflns_used    15012
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.53
_cell_measurement_theta_min      1.895
_cell_volume                     2868.7(3)
_computing_cell_refinement       'CELL in IPDS Software'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE in IPDS Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15012
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.124
_exptl_absorpt_correction_T_max  0.55734
_exptl_absorpt_correction_T_min  0.35973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.528
_refine_diff_density_min         -1.819
_refine_ls_abs_structure_details 'Flack (1983), 2413 Friedel pairs'
_refine_ls_abs_structure_Flack   0.024(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                4830
_reflns_number_total             5576
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2059.cif
_cod_data_source_block           I
_cod_database_code               2210575
_cod_database_fobs_code          2210575