Reactivity Studies of Anticancer Active Dirhodium Complexes with 2-Aminothiophenol
Karn Sorasaenee; José Ramón Galán-Mascarós; Kim R. Dunbar; Inorganic Chemistry 41 (2002) 433–436; doi:10.1021/ic010799v

data_4317428
_publ_section_title
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 Reactivity Studies of Anticancer Active Dirhodium Complexes with
 2-Aminothiophenol
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              433
_journal_page_last               436
_journal_paper_doi               10.1021/ic010799v
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C30 H26 N5 Rh S3'
_chemical_formula_weight         655.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.400(5)
_cell_angle_beta                 87.600(5)
_cell_angle_gamma                86.200(5)
_cell_formula_units_Z            2
_cell_length_a                   7.097(5)
_cell_length_b                   12.744(5)
_cell_length_c                   15.429(5)
_cell_measurement_temperature    110(2)
_cell_volume                     1347.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12293
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.898
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.829
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.0009(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          1.830
_refine_ls_shift/su_mean         0.089
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                4960
_reflns_number_total             6392
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic010799v.cif
_cod_data_source_block           2
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_database_code               4317428