Half-sandwich complexes of rhodium containing cysteine-derived ligands.
Carmona, María; Rodríguez, Ricardo; Lahoz, Fernando J.; García-Orduña, Pilar; Osante, Iñaki; Cativiela, Carlos; López, José A; Carmona, Daniel; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14203–14215; doi:10.1039/c6dt02411d

data_7040091
_publ_section_title
;
 Half-sandwich complexes of rhodium containing cysteine-derived ligands.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14203
_journal_page_last               14215
_journal_paper_doi               10.1039/c6dt02411d
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C21 H29 N O2 Rh S, F6 Sb'
_chemical_formula_sum            'C21 H29 F6 N O2 Rh S Sb'
_chemical_formula_weight         698.17
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-07-19 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.541(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.326(3)
_cell_length_b                   11.038(3)
_cell_length_c                   19.034(5)
_cell_measurement_reflns_used    3679
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.505
_cell_measurement_theta_min      2.201
_cell_volume                     2517.7(11)
_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 0.574
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX DUO 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  0.0956
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_Laue_measured_fraction_full 0.574
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9393
_diffrn_reflns_point_group_measured_fraction_full 0.567
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.700
_diffrn_reflns_theta_min         1.699
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Absorption corrections were performed
with Twinabs program 2008/2.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_recrystallization_method
'Slow diffusion of diethylther into methanolic solution of the compound'
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         9393
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+23.0940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.560
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7326
_reflns_number_total             9393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02411d3.cif
_cod_data_source_block           cmpnd_7Sb
_cod_depositor_comments
'Adding full bibliography for 7040089--7040092.cif.'
_cod_original_cell_volume        2517.8(11)
_cod_database_code               7040091
_shelxl_version_number           2014-3
_shelx_res_checksum              22255