Half-sandwich complexes of iridium and ruthenium containing cysteine-derived ligands.
Carmona, María; Rodríguez, Ricardo; Lahoz, Fernando J.; García-Orduña, Pilar; Cativiela, Carlos; López, José A; Carmona, Daniel; Dalton transactions (Cambridge, England : 2003) 46 (2017) 962–976; doi:10.1039/c6dt04341k

data_7041506
_publ_section_title
;
 Half-sandwich complexes of iridium and ruthenium containing
 cysteine-derived ligands.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              962
_journal_page_last               976
_journal_paper_doi               10.1039/c6dt04341k
_journal_volume                  46
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C20 H27 Ir N O2 S, F6 Sb'
_chemical_formula_sum            'C20 H27 F6 Ir N O2 S Sb'
_chemical_formula_weight         773.44
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-07-04 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6130(4)
_cell_length_b                   14.4059(6)
_cell_length_c                   19.2824(8)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.404
_cell_measurement_theta_min      2.364
_cell_volume                     2392.52(18)
_computing_cell_refinement
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX CCD system'
_diffrn_measurement_method       'narrow \w frames'
_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  0.0202
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34612
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         28.590
_diffrn_reflns_theta_min         1.765
_exptl_absorpt_coefficient_mu    6.837
_exptl_absorpt_correction_T_max  0.4219
_exptl_absorpt_correction_T_min  0.2928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_recrystallization_method
'slow diffusion of diethyl ether into methanol solutions of the compound'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 2428 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0051(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5816
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0137
_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^)+(0.0174P)^2^+1.6328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0337
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                5764
_reflns_number_total             5816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04341k2.cif
_cod_data_source_block           cmpnd_6aSb
_cod_depositor_comments          'Adding full bibliography for 7041506.cif.'
_cod_database_code               7041506
_shelxl_version_number           2014-3
_shelx_res_checksum              69660