Tetrachlorocarbonyliridates: Water-Soluble Carbon Monoxide Releasing Molecules Rate-Modulated by the Sixth Ligand
Damian E. Bikiel; Estefanía González Solveyra; Florencia Di Salvo; Humberto M. S. Milagre; Marcos N. Eberlin; Rodrigo S. Corrêa; Javier Ellena; Darío A. Estrin; Fabio Doctorovich; Inorganic Chemistry 50 (2011) 2334–2345; doi:10.1021/ic102038v

data_4324626
_publ_contact_author_address
;
Instituto de F\'isica de S\~ao Carlos
Universidade de S\~ao Paulo, 13560-970
S\~ao Carlos, SP, Brasil
;
_publ_contact_author_email       rodrigocorrea@ursa.ifsc.usp.br
_publ_contact_author_fax         55(16)33738096
_publ_contact_author_name        'Corr\^ea, Rodrigo S.'
_publ_contact_author_phone       55(16)33739881
_publ_section_title
;
 Tetrachlorocarbonyliridates: Water-Soluble Carbon Monoxide Releasing
 Molecules Rate-Modulated by the Sixth Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2334
_journal_page_last               2345
_journal_paper_doi               10.1021/ic102038v
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H20 As, C5 H6 Cl4 Ir N2 O'
_chemical_formula_sum            'C29 H26 As Cl4 Ir N2 O'
_chemical_formula_weight         827.44
_chemical_name_common            AsmeimCO
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2010-09-04T11:47:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.975(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3015(9)
_cell_length_b                   18.2647(12)
_cell_length_c                   14.5551(7)
_cell_measurement_reflns_used    15852
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.95
_cell_measurement_wavelength     0.71073
_cell_volume                     3032.7(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.810401E-1
_diffrn_orient_matrix_UB_12      -0.128747E-1
_diffrn_orient_matrix_UB_13      0.462459E-1
_diffrn_orient_matrix_UB_21      0.270619E-1
_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      -0.567897E-1
_diffrn_orient_matrix_UB_31      0.196066E-1
_diffrn_orient_matrix_UB_32      0.532151E-1
_diffrn_orient_matrix_UB_33      0.111886E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30422
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    5.863
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.012
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                4443
_reflns_number_total             6200
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic102038v_si_001_1.cif
_cod_data_source_block           asmeimco
_cod_database_code               4324626